# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNH3_ambient
_database_code_depnum_ccdc_archive 'CCDC 2009951'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999


_chemical_name_systematic        .
_cell_length_a                   8.97809(14)
_cell_length_b                   8.97809(14)
_cell_length_c                   6.4585(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     520.59(3)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -4.5932 6.9264 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = H24 Cl8 N8 Pt4 
# Dc =      7.66 Fooo =   1056.00 Mu =   1171.43 M =   1200.23
# Found Formula = H12 Cl4 N4 Pt2 
# Dc =      3.83 FOOO =    528.00 Mu =    585.72 M =    600.11

_chemical_formula_sum            'Cl4 H12 N4 Pt2'
_chemical_formula_moiety         'Cl4 Pt, H12 N4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         600.11


_cell_measurement_reflns_used    971
_cell_measurement_theta_min      7
_cell_measurement_theta_max      73
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    3.828

_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    58.572

# Sheldrick geometric approximatio 0.56 0.56 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_T_max  0.56
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         101
_diffrn_reflns_number            2295
_reflns_number_total             285
_diffrn_reflns_av_R_equivalents  0.076
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 285 
# Theoretical number of reflections is about 520 


_diffrn_reflns_theta_min         6.975
_diffrn_reflns_theta_max         72.916
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        67.812
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.97
_refine_diff_density_max         2.73


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     18
_refine_ls_number_reflns         283
_oxford_refine_ls_R_factor_ref   0.0597
_refine_ls_wR_factor_ref         0.0885
_refine_ls_goodness_of_fit_ref   1.1324
_refine_ls_shift/su_max          0.0010697
_refine_ls_shift/su_mean         0.0000706


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        283
_refine_ls_R_factor_all          0.0597
_refine_ls_wR_factor_all         0.0885

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                244
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_gt          0.0885


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 18.1 30.5 19.0 8.76 2.28 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 0.5000 0.0228 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.0000 0.0220 1.0000 Uani S T . . . .
Cl1 Cl 0.7533(4) 0.5567(3) 0.0000 0.0351 1.0000 Uani S T . . . .
N1 N 0.7208(11) 0.4345(7) 0.5000 0.0455 1.0000 Uani S T . . . .
H11 H 0.7793 0.5145 0.5000 0.0520 1.0000 Uiso RS . . . . .
H12 H 0.7390 0.3802 0.6125 0.0520 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09152(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 2_666 2.068(10) yes
Pt1 . N1 3_655 2.068(10) yes
Pt1 . N1 4_566 2.068(10) yes
Pt1 . N1 . 2.068(10) yes
Pt2 . Cl1 2_665 2.330(4) yes
Pt2 . Cl1 3_655 2.330(4) yes
Pt2 . Cl1 4_565 2.330(4) yes
Pt2 . Cl1 . 2.330(4) yes
N1 . H12 6_556 0.890 no
N1 . H11 . 0.890 no
N1 . H12 . 0.890 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 2_666 Pt1 . N1 3_655 90.00 yes
N1 2_666 Pt1 . N1 4_566 90.00 yes
N1 3_655 Pt1 . N1 4_566 179.99 yes
N1 2_666 Pt1 . N1 . 179.99 yes
N1 3_655 Pt1 . N1 . 90.00 yes
N1 4_566 Pt1 . N1 . 90.00 yes
Cl1 2_665 Pt2 . Cl1 3_655 90.00 yes
Cl1 2_665 Pt2 . Cl1 4_565 90.00 yes
Cl1 3_655 Pt2 . Cl1 4_565 180.00 yes
Cl1 2_665 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.00 yes
Cl1 4_565 Pt2 . Cl1 . 90.00 yes
H12 6_556 N1 . Pt1 . 109.4 no
H12 6_556 N1 . H11 . 109.5 no
Pt1 . N1 . H11 . 109.6 no
H12 6_556 N1 . H12 . 109.5 no
Pt1 . N1 . H12 . 109.4 no
H11 . N1 . H12 . 109.5 no


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNH3_196GPa
_database_code_depnum_ccdc_archive 'CCDC 2009956'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999


_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_cell_length_a                   8.7712(8)
_cell_length_b                   8.7712(8)
_cell_length_c                   6.2436(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     480.35(11)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = H12 Cl4 N4 Pt2 
# Dc =      4.15 Fooo =    528.00 Mu =    301.44 M =    600.11
# Found Formula = H12 Cl4 N4 Pt2 
# Dc =      4.15 FOOO =    528.00 Mu =    301.44 M =    600.11

_chemical_formula_sum            'Cl4 H12 N4 Pt2'
_chemical_formula_moiety         'Cl4 Pt, H12 N4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         600.11


_cell_measurement_reflns_used    524
_cell_measurement_theta_min      4
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    4.149
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    11.159

# Sheldrick geometric approximatio 0.74 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_T_max  0.74
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         1960000
_diffrn_reflns_number            1327
_diffrn_reflns_av_unetI/netI     0.034
_reflns_number_total             196
_diffrn_reflns_av_R_equivalents  0.116
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 196 
# Theoretical number of reflections is about 407 


_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         16.569
_diffrn_measured_fraction_theta_max 0.848

_diffrn_reflns_theta_full        14.581
_diffrn_measured_fraction_theta_full 0.872


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   1.81
_oxford_diffrn_Wilson_scale      334.39

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.06
_refine_diff_density_max         5.55


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     18
_refine_ls_number_reflns         192
_oxford_refine_ls_R_factor_ref   0.0837
_refine_ls_wR_factor_ref         0.2239
_refine_ls_goodness_of_fit_ref   0.9959
_refine_ls_shift/su_max          0.0007096
_refine_ls_shift/su_mean         0.0000425


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        195
_refine_ls_R_factor_all          0.0945
_refine_ls_wR_factor_all         0.2338

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                143
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_gt          0.2159


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.17P)² + 4.49P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 0.5000 0.0244 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.0000 0.0243 1.0000 Uani S T . . . .
Cl1 Cl 0.7589(7) 0.5549(7) 0.0000 0.0409 1.0000 Uani S T . . . .
N1 N 0.727(2) 0.432(2) 0.5000 0.0421 1.0000 Uani S T . . . .
H11 H 0.7864 0.5139 0.5000 0.0477 1.0000 Uiso RS . . . . .
H12 H 0.7456 0.3763 0.6164 0.0477 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.06352(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 2_666 2.077(18) yes
Pt1 . N1 3_655 2.077(18) yes
Pt1 . N1 4_566 2.077(18) yes
Pt1 . N1 . 2.077(18) yes
Pt2 . Cl1 3_655 2.321(6) yes
Pt2 . Cl1 4_565 2.321(6) yes
Pt2 . Cl1 2_665 2.321(6) yes
Pt2 . Cl1 . 2.321(6) yes
N1 . H12 6_556 0.890 no
N1 . H11 . 0.890 no
N1 . H12 . 0.890 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 2_666 Pt1 . N1 3_655 90.000(10) yes
N1 2_666 Pt1 . N1 4_566 90.00 yes
N1 3_655 Pt1 . N1 4_566 179.99 yes
N1 2_666 Pt1 . N1 . 179.99 yes
N1 3_655 Pt1 . N1 . 90.000(10) yes
N1 4_566 Pt1 . N1 . 90.00 yes
Cl1 3_655 Pt2 . Cl1 4_565 180.00 yes
Cl1 3_655 Pt2 . Cl1 2_665 90.000(10) yes
Cl1 4_565 Pt2 . Cl1 2_665 90.000(4) yes
Cl1 3_655 Pt2 . Cl1 . 90.000(4) yes
Cl1 4_565 Pt2 . Cl1 . 90.000(10) yes
Cl1 2_665 Pt2 . Cl1 . 180.00 yes
H12 6_556 N1 . Pt1 . 109.6 no
H12 6_556 N1 . H11 . 109.5 no
Pt1 . N1 . H11 . 109.2 no
H12 6_556 N1 . H12 . 109.5 no
Pt1 . N1 . H12 . 109.6 no
H11 . N1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 2 x .
1 1 4 x .
2 4 0 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNH3_037GPa
_database_code_depnum_ccdc_archive 'CCDC 2009952'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-12
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_oxford_structure_analysis_title 'final_38deg in P4/mnc'
_chemical_name_systematic        .
_cell_length_a                   8.9435(5)
_cell_length_b                   8.9435(5)
_cell_length_c                   6.4253(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     513.93(8)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = H12 Cl4 N4 Pt2 
# Dc =      3.88 Fooo =    528.00 Mu =    281.74 M =    600.11
# Found Formula = H12 Cl4 N4 Pt2 
# Dc =      3.88 FOOO =    528.00 Mu =    281.74 M =    600.11

_chemical_formula_sum            'Cl4 H12 N4 Pt2'
_chemical_formula_moiety         'Cl4 Pt, H12 N4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         600.11


_cell_measurement_reflns_used    653
_cell_measurement_theta_min      3
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    3.878

_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    10.430

# Sheldrick geometric approximatio 0.75 0.75 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'

_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         375000
_diffrn_reflns_number            1118
_reflns_number_total             207
_diffrn_reflns_av_R_equivalents  0.037
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 207 
# Theoretical number of reflections is about 432 


_diffrn_reflns_theta_min         2.669
_diffrn_reflns_theta_max         16.534
_diffrn_measured_fraction_theta_max 0.844

_diffrn_reflns_theta_full        13.558
_diffrn_measured_fraction_theta_full 0.869


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.90
_refine_diff_density_max         1.67


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     18
_refine_ls_number_reflns         205
_oxford_refine_ls_R_factor_ref   0.0342
_refine_ls_wR_factor_ref         0.0867
_refine_ls_goodness_of_fit_ref   0.9719
_refine_ls_shift/su_max          0.0013233
_refine_ls_shift/su_mean         0.0000822


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        206
_refine_ls_R_factor_all          0.0403
_refine_ls_wR_factor_all         0.0976

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                185
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_gt          0.0968


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 5.24P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 0.5000 0.0230 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.0000 0.0232 1.0000 Uani S T . . . .
Cl1 Cl 0.7546(3) 0.5562(3) 0.0000 0.0360 1.0000 Uani S T . . . .
N1 N 0.7213(9) 0.4368(11) 0.5000 0.0351 1.0000 Uani S T . . . .
H11 H 0.7804 0.5170 0.5000 0.0518 1.0000 Uiso RS . . . . .
H12 H 0.7394 0.3823 0.6131 0.0518 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2708(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 2_666 2.059(8) yes
Pt1 . N1 3_655 2.059(8) yes
Pt1 . N1 4_566 2.059(8) yes
Pt1 . N1 . 2.059(8) yes
Pt2 . Cl1 3_655 2.332(3) yes
Pt2 . Cl1 4_565 2.332(3) yes
Pt2 . Cl1 2_665 2.332(3) yes
Pt2 . Cl1 . 2.332(3) yes
N1 . H12 6_556 0.890 no
N1 . H11 . 0.890 no
N1 . H12 . 0.890 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 2_666 Pt1 . N1 3_655 90.000(6) yes
N1 2_666 Pt1 . N1 4_566 90.000(6) yes
N1 3_655 Pt1 . N1 4_566 179.99 yes
N1 2_666 Pt1 . N1 . 179.99 yes
N1 3_655 Pt1 . N1 . 90.000(6) yes
N1 4_566 Pt1 . N1 . 90.00 yes
Cl1 3_655 Pt2 . Cl1 4_565 180.00 yes
Cl1 3_655 Pt2 . Cl1 2_665 90.000(6) yes
Cl1 4_565 Pt2 . Cl1 2_665 90.000(6) yes
Cl1 3_655 Pt2 . Cl1 . 90.000(6) yes
Cl1 4_565 Pt2 . Cl1 . 90.000(6) yes
Cl1 2_665 Pt2 . Cl1 . 180.00 yes
H12 6_556 N1 . Pt1 . 109.0 no
H12 6_556 N1 . H11 . 109.5 no
Pt1 . N1 . H11 . 110.4 no
H12 6_556 N1 . H12 . 109.5 no
Pt1 . N1 . H12 . 109.0 no
H11 . N1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 2 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNH3_165GPa
_database_code_depnum_ccdc_archive 'CCDC 2009955'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_oxford_structure_analysis_title 'final in P4/mnc'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_cell_length_a                   8.7949(6)
_cell_length_b                   8.7949(6)
_cell_length_c                   6.2730(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     485.22(9)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = H12 Cl4 N4 Pt2 
# Dc =      4.11 Fooo =    528.00 Mu =    298.41 M =    600.11
# Found Formula = H12 Cl4 N4 Pt2 
# Dc =      4.11 FOOO =    528.00 Mu =    298.41 M =    600.11

_chemical_formula_sum            'Cl4 H12 N4 Pt2'
_chemical_formula_moiety         'Cl4 Pt, H12 N4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         600.11


_cell_measurement_reflns_used    557
_cell_measurement_theta_min      2
_cell_measurement_theta_max      18
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    4.107
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    11.047

# Sheldrick geometric approximatio 0.74 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_T_max  0.74
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         1650000
_diffrn_reflns_number            1410
_reflns_number_total             196
_diffrn_reflns_av_R_equivalents  0.103
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 196 
# Theoretical number of reflections is about 412 


_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         16.579
_diffrn_measured_fraction_theta_max 0.841

_diffrn_reflns_theta_full        14.423
_diffrn_measured_fraction_theta_full 0.866


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.20
_refine_diff_density_max         5.08


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     18
_refine_ls_number_reflns         192
_oxford_refine_ls_R_factor_ref   0.0857
_refine_ls_wR_factor_ref         0.2382
_refine_ls_goodness_of_fit_ref   1.0329
_refine_ls_shift/su_max          0.0010230
_refine_ls_shift/su_mean         0.0000666


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        195
_refine_ls_R_factor_all          0.1056
_refine_ls_wR_factor_all         0.2524

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                147
_refine_ls_R_factor_gt           0.1014
_refine_ls_wR_factor_gt          0.2364


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 0.5000 0.0242 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.0000 0.0245 1.0000 Uani S T . . . .
Cl1 Cl 0.7582(4) 0.5541(7) 0.0000 0.0396 1.0000 Uani S T . . . .
N1 N 0.7245(15) 0.433(2) 0.5000 0.0417 1.0000 Uani S T . . . .
H11 H 0.7851 0.5139 0.5000 0.0431 1.0000 Uiso RS . . . . .
H12 H 0.7425 0.3773 0.6158 0.0431 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1365(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 2_666 2.061(15) yes
Pt1 . N1 3_655 2.061(15) yes
Pt1 . N1 4_566 2.061(15) yes
Pt1 . N1 . 2.061(15) yes
Pt2 . Cl1 2_665 2.320(4) yes
Pt2 . Cl1 3_655 2.320(4) yes
Pt2 . Cl1 4_565 2.320(4) yes
Pt2 . Cl1 . 2.320(4) yes
N1 . H12 6_556 0.890 no
N1 . H11 . 0.890 no
N1 . H12 . 0.890 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 2_666 Pt1 . N1 3_655 90.000(8) yes
N1 2_666 Pt1 . N1 4_566 90.00 yes
N1 3_655 Pt1 . N1 4_566 179.99 yes
N1 2_666 Pt1 . N1 . 179.99 yes
N1 3_655 Pt1 . N1 . 90.000(8) yes
N1 4_566 Pt1 . N1 . 90.00 yes
Cl1 2_665 Pt2 . Cl1 3_655 90.000(3) yes
Cl1 2_665 Pt2 . Cl1 4_565 90.000(8) yes
Cl1 3_655 Pt2 . Cl1 4_565 180.00 yes
Cl1 2_665 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.000(3) yes
Cl1 4_565 Pt2 . Cl1 . 90.000(8) yes
H12 6_556 N1 . Pt1 . 109.1 no
H12 6_556 N1 . H11 . 109.5 no
Pt1 . N1 . H11 . 110.1 no
H12 6_556 N1 . H12 . 109.5 no
Pt1 . N1 . H12 . 109.1 no
H11 . N1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 2 x .
0 0 4 x .
2 4 0 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNH3_228GPa
_database_code_depnum_ccdc_archive 'CCDC 2009957'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_oxford_structure_analysis_title 'final in P4/mnc'
_chemical_name_systematic        .
_cell_length_a                   8.7425(7)
_cell_length_b                   8.7425(7)
_cell_length_c                   6.2161(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     475.10(10)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = H12 Cl4 N4 Pt2 
# Dc =      4.19 Fooo =    528.00 Mu =    304.77 M =    600.11
# Found Formula = H12 Cl4 N4 Pt2 
# Dc =      4.19 FOOO =    528.00 Mu =    304.77 M =    600.11

_chemical_formula_sum            'Cl4 H12 N4 Pt2'
_chemical_formula_moiety         'Cl4 Pt, H12 N4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         600.11


_cell_measurement_reflns_used    524
_cell_measurement_theta_min      4
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    4.195
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    11.282

# Sheldrick geometric approximatio 0.74 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.74
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         2280000
_diffrn_reflns_number            1341
_reflns_number_total             193
_diffrn_reflns_av_R_equivalents  0.102
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 193 
# Theoretical number of reflections is about 404 


_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         16.597
_diffrn_measured_fraction_theta_max 0.850

_diffrn_reflns_theta_full        14.107
_diffrn_measured_fraction_theta_full 0.870


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.32
_refine_diff_density_max         4.57


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     18
_refine_ls_number_reflns         190
_oxford_refine_ls_R_factor_ref   0.0848
_refine_ls_wR_factor_ref         0.2414
_refine_ls_goodness_of_fit_ref   0.9860
_refine_ls_shift/su_max          0.0007326
_refine_ls_shift/su_mean         0.0000531


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        192
_refine_ls_R_factor_all          0.1009
_refine_ls_wR_factor_all         0.2556

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                145
_refine_ls_R_factor_gt           0.0950
_refine_ls_wR_factor_gt          0.2345


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.19P)² + 4.80P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 0.5000 0.0257 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.0000 0.0256 1.0000 Uani S T . . . .
Cl1 Cl 0.7591(6) 0.5546(8) 0.0000 0.0402 1.0000 Uani S T . . . .
N1 N 0.726(2) 0.431(3) 0.5000 0.0423 1.0000 Uani S T . . . .
H11 H 0.7872 0.5127 0.5000 0.0569 1.0000 Uiso RS . . . . .
H12 H 0.7438 0.3754 0.6169 0.0569 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.05716(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 2_666 2.064(17) yes
Pt1 . N1 3_655 2.064(17) yes
Pt1 . N1 4_566 2.064(17) yes
Pt1 . N1 . 2.064(17) yes
Pt2 . Cl1 2_665 2.315(5) yes
Pt2 . Cl1 3_655 2.315(5) yes
Pt2 . Cl1 4_565 2.315(5) yes
Pt2 . Cl1 . 2.315(5) yes
N1 . H12 6_556 0.890 no
N1 . H11 . 0.890 no
N1 . H12 . 0.890 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 2_666 Pt1 . N1 3_655 90.000(9) yes
N1 2_666 Pt1 . N1 4_566 90.00 yes
N1 3_655 Pt1 . N1 4_566 179.99 yes
N1 2_666 Pt1 . N1 . 179.99 yes
N1 3_655 Pt1 . N1 . 90.000(9) yes
N1 4_566 Pt1 . N1 . 90.000(9) yes
Cl1 2_665 Pt2 . Cl1 3_655 90.000(3) yes
Cl1 2_665 Pt2 . Cl1 4_565 90.000(3) yes
Cl1 3_655 Pt2 . Cl1 4_565 180.00 yes
Cl1 2_665 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.000(9) yes
Cl1 4_565 Pt2 . Cl1 . 90.000(9) yes
H12 6_556 N1 . Pt1 . 109.1 no
H12 6_556 N1 . H11 . 109.5 no
Pt1 . N1 . H11 . 110.1 no
H12 6_556 N1 . H12 . 109.5 no
Pt1 . N1 . H12 . 109.1 no
H11 . N1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 2 x .
0 0 4 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNH3_106GPa
_database_code_depnum_ccdc_archive 'CCDC 2009954'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_oxford_structure_analysis_title 'final_38 in P4/mnc'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_cell_length_a                   8.8591(6)
_cell_length_b                   8.8591(6)
_cell_length_c                   6.3339(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     497.11(10)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = H12 Cl4 N4 Pt2 
# Dc =      4.01 Fooo =    528.00 Mu =    291.28 M =    600.11
# Found Formula = H12 Cl4 N4 Pt2 
# Dc =      4.01 FOOO =    528.00 Mu =    291.28 M =    600.11

_chemical_formula_sum            'Cl4 H12 N4 Pt2'
_chemical_formula_moiety         'Cl4 Pt, H12 N4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         600.11


_cell_measurement_reflns_used    564
_cell_measurement_theta_min      4
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    4.009
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    10.783

# Sheldrick geometric approximatio 0.75 0.75 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_T_max  0.75
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         1060000
_diffrn_reflns_number            1250
_diffrn_reflns_av_unetI/netI     0.026
_reflns_number_total             200
_diffrn_reflns_av_R_equivalents  0.076
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 200 
# Theoretical number of reflections is about 420 


_diffrn_reflns_theta_min         4.148
_diffrn_reflns_theta_max         16.555
_diffrn_measured_fraction_theta_max 0.833

_diffrn_reflns_theta_full        14.072
_diffrn_measured_fraction_theta_full 0.851


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   1.67
_oxford_diffrn_Wilson_scale      48.88

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -4.19
_refine_diff_density_max         5.70


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     18
_refine_ls_number_reflns         195
_oxford_refine_ls_R_factor_ref   0.0961
_refine_ls_wR_factor_ref         0.2508
_refine_ls_goodness_of_fit_ref   1.0903
_refine_ls_shift/su_max          0.0005579
_refine_ls_shift/su_mean         0.0000351


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        200
_refine_ls_R_factor_all          0.1277
_refine_ls_wR_factor_all         0.3119

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                160
_refine_ls_R_factor_gt           0.1252
_refine_ls_wR_factor_gt          0.3035


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 0.5000 0.0256 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.0000 0.0258 1.0000 Uani S T . . . .
Cl1 Cl 0.7571(4) 0.5546(6) 0.0000 0.0431 1.0000 Uani S T . . . .
N1 N 0.7234(14) 0.4319(17) 0.5000 0.0408 1.0000 Uani S T . . . .
H11 H 0.7830 0.5128 0.5000 0.0379 1.0000 Uiso RS . . . . .
H12 H 0.7417 0.3769 0.6147 0.0379 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1643(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 2_666 2.069(12) yes
Pt1 . N1 3_655 2.069(12) yes
Pt1 . N1 4_566 2.069(12) yes
Pt1 . N1 . 2.069(12) yes
Pt2 . Cl1 2_665 2.329(4) yes
Pt2 . Cl1 3_655 2.329(4) yes
Pt2 . Cl1 4_565 2.329(4) yes
Pt2 . Cl1 . 2.329(4) yes
N1 . H12 6_556 0.890 no
N1 . H11 . 0.890 no
N1 . H12 . 0.890 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 2_666 Pt1 . N1 3_655 90.00 yes
N1 2_666 Pt1 . N1 4_566 90.00 yes
N1 3_655 Pt1 . N1 4_566 179.99 yes
N1 2_666 Pt1 . N1 . 179.99 yes
N1 3_655 Pt1 . N1 . 90.000(8) yes
N1 4_566 Pt1 . N1 . 90.000(8) yes
Cl1 2_665 Pt2 . Cl1 3_655 90.000(3) yes
Cl1 2_665 Pt2 . Cl1 4_565 90.000(8) yes
Cl1 3_655 Pt2 . Cl1 4_565 180.00 yes
Cl1 2_665 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.000(3) yes
Cl1 4_565 Pt2 . Cl1 . 90.000(8) yes
H12 6_556 N1 . Pt1 . 109.5 no
H12 6_556 N1 . H11 . 109.5 no
Pt1 . N1 . H11 . 109.4 no
H12 6_556 N1 . H12 . 109.5 no
Pt1 . N1 . H12 . 109.5 no
H11 . N1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 2 0 x .
2 5 0 x .
7 7 2 x .
1 7 0 x .
0 0 2 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNH3_074GPa
_database_code_depnum_ccdc_archive 'CCDC 2009953'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999


_chemical_name_systematic        .
_cell_length_a                   8.8963(4)
_cell_length_b                   8.8963(4)
_cell_length_c                   6.3753(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     504.57(7)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = H12 Cl4 N4 Pt2 
# Dc =      3.95 Fooo =    528.00 Mu =    286.97 M =    600.11
# Found Formula = H12 Cl4 N4 Pt2 
# Dc =      3.95 FOOO =    528.00 Mu =    286.97 M =    600.11

_chemical_formula_sum            'Cl4 H12 N4 Pt2'
_chemical_formula_moiety         'Cl4 Pt, H12 N4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         600.11


_cell_measurement_reflns_used    568
_cell_measurement_theta_min      4
_cell_measurement_theta_max      16
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    3.950
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    10.623

# Sheldrick geometric approximatio 0.75 0.75 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.75
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         740000
_diffrn_reflns_number            1037
_reflns_number_total             184
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 184 
# Theoretical number of reflections is about 427 


_diffrn_reflns_theta_min         4.128
_diffrn_reflns_theta_max         16.566
_diffrn_measured_fraction_theta_max 0.756

_diffrn_reflns_theta_full        13.750
_diffrn_measured_fraction_theta_full 0.785


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              6
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.62
_refine_diff_density_max         4.01


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     18
_refine_ls_number_reflns         176
_oxford_refine_ls_R_factor_ref   0.0875
_refine_ls_wR_factor_ref         0.2321
_refine_ls_goodness_of_fit_ref   0.9962
_refine_ls_shift/su_max          0.0006872
_refine_ls_shift/su_mean         0.0000467


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        184
_refine_ls_R_factor_all          0.1136
_refine_ls_wR_factor_all         0.2741

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                144
_refine_ls_R_factor_gt           0.1106
_refine_ls_wR_factor_gt          0.2657


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 0.5000 0.0256 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.0000 0.0257 1.0000 Uani S T . . . .
Cl1 Cl 0.7553(4) 0.5555(5) 0.0000 0.0431 1.0000 Uani S T . . . .
N1 N 0.7232(14) 0.4366(13) 0.5000 0.0371 1.0000 Uani S T . . . .
H11 H 0.7798 0.5191 0.5000 0.0637 1.0000 Uiso RS . . . . .
H12 H 0.7432 0.3824 0.6140 0.0637 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.0649(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 2_666 2.064(12) yes
Pt1 . N1 3_655 2.064(12) yes
Pt1 . N1 4_566 2.064(12) yes
Pt1 . N1 . 2.064(12) yes
Pt2 . Cl1 2_665 2.324(3) yes
Pt2 . Cl1 3_655 2.324(3) yes
Pt2 . Cl1 4_565 2.324(3) yes
Pt2 . Cl1 . 2.324(3) yes
N1 . H12 6_556 0.890 no
N1 . H11 . 0.890 no
N1 . H12 . 0.890 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 2_666 Pt1 . N1 3_655 90.000(5) yes
N1 2_666 Pt1 . N1 4_566 90.000(5) yes
N1 3_655 Pt1 . N1 4_566 179.99 yes
N1 2_666 Pt1 . N1 . 179.99 yes
N1 3_655 Pt1 . N1 . 90.000(5) yes
N1 4_566 Pt1 . N1 . 90.00 yes
Cl1 2_665 Pt2 . Cl1 3_655 90.000(5) yes
Cl1 2_665 Pt2 . Cl1 4_565 90.000(5) yes
Cl1 3_655 Pt2 . Cl1 4_565 180.00 yes
Cl1 2_665 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.000(5) yes
Cl1 4_565 Pt2 . Cl1 . 90.000(5) yes
H12 6_556 N1 . Pt1 . 109.9 no
H12 6_556 N1 . H11 . 109.5 no
Pt1 . N1 . H11 . 108.6 no
H12 6_556 N1 . H12 . 109.5 no
Pt1 . N1 . H12 . 109.9 no
H11 . N1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 2 x .
2 8 4 x .
0 3 3 x .
1 7 4 x .
2 8 2 x .
2 4 1 x .
1 3 2 x .
0 0 4 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNH3_270GPa
_database_code_depnum_ccdc_archive 'CCDC 2009958'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_oxford_structure_analysis_title 'final in P4/mnc'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_cell_length_a                   8.7220(11)
_cell_length_b                   8.7220(11)
_cell_length_c                   6.1933(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     471.14(14)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = H12 Cl4 N4 Pt2 
# Dc =      4.23 Fooo =    528.00 Mu =    307.33 M =    600.11
# Found Formula = H12 Cl4 N4 Pt2 
# Dc =      4.23 FOOO =    528.00 Mu =    307.33 M =    600.11

_chemical_formula_sum            'Cl4 H12 N4 Pt2'
_chemical_formula_moiety         'Cl4 Pt, H12 N4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         600.11


_cell_measurement_reflns_used    500
_cell_measurement_theta_min      4
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    4.230

_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    11.377

# Sheldrick geometric approximatio 0.74 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_T_max  0.74
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         2710000
_diffrn_reflns_number            1415
_reflns_number_total             193
_diffrn_reflns_av_R_equivalents  0.118
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 193 
# Theoretical number of reflections is about 400 


_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         16.579
_diffrn_measured_fraction_theta_max 0.857

_diffrn_reflns_theta_full        14.921
_diffrn_measured_fraction_theta_full 0.882


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -5.36
_refine_diff_density_max         4.07


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     18
_refine_ls_number_reflns         191
_oxford_refine_ls_R_factor_ref   0.0830
_refine_ls_wR_factor_ref         0.2165
_refine_ls_goodness_of_fit_ref   1.0377
_refine_ls_shift/su_max          0.0009689
_refine_ls_shift/su_mean         0.0000721


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        192
_refine_ls_R_factor_all          0.0937
_refine_ls_wR_factor_all         0.2254

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                137
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_gt          0.2080


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.17P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 0.5000 0.0274 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.0000 0.0272 1.0000 Uani S T . . . .
Cl1 Cl 0.7604(6) 0.5557(7) 0.0000 0.0400 1.0000 Uani S T . . . .
N1 N 0.727(2) 0.431(2) 0.5000 0.0403 1.0000 Uani S T . . . .
H11 H 0.7890 0.5125 0.5000 0.0328 1.0000 Uiso RS . . . . .
H12 H 0.7452 0.3750 0.6173 0.0328 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.05490(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 2_666 2.072(17) yes
Pt1 . N1 3_655 2.072(17) yes
Pt1 . N1 4_566 2.072(17) yes
Pt1 . N1 . 2.072(17) yes
Pt2 . Cl1 2_665 2.322(5) yes
Pt2 . Cl1 3_655 2.322(5) yes
Pt2 . Cl1 4_565 2.322(5) yes
Pt2 . Cl1 . 2.322(5) yes
N1 . H12 6_556 0.890 no
N1 . H11 . 0.890 no
N1 . H12 . 0.890 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 2_666 Pt1 . N1 3_655 90.00 yes
N1 2_666 Pt1 . N1 4_566 90.00 yes
N1 3_655 Pt1 . N1 4_566 179.99 yes
N1 2_666 Pt1 . N1 . 179.99 yes
N1 3_655 Pt1 . N1 . 90.000(14) yes
N1 4_566 Pt1 . N1 . 90.000(14) yes
Cl1 2_665 Pt2 . Cl1 3_655 90.000(5) yes
Cl1 2_665 Pt2 . Cl1 4_565 90.000(5) yes
Cl1 3_655 Pt2 . Cl1 4_565 180.00 yes
Cl1 2_665 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.000(5) yes
Cl1 4_565 Pt2 . Cl1 . 90.000(5) yes
H12 6_556 N1 . Pt1 . 109.0 no
H12 6_556 N1 . H11 . 109.5 no
Pt1 . N1 . H11 . 110.3 no
H12 6_556 N1 . H12 . 109.5 no
Pt1 . N1 . H12 . 109.0 no
H11 . N1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 2 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNH3_462GPa
_database_code_depnum_ccdc_archive 'CCDC 2009960'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_oxford_structure_analysis_title 'final in P4/mnc'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_cell_length_a                   8.6076(14)
_cell_length_b                   8.6076(14)
_cell_length_c                   6.0602(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     449.01(19)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = H12 Cl4 N4 Pt2 
# Dc =      4.44 Fooo =    528.00 Mu =    322.48 M =    600.11
# Found Formula = H12 Cl4 N4 Pt2 
# Dc =      4.44 FOOO =    528.00 Mu =    322.48 M =    600.11

_chemical_formula_sum            'Cl4 H12 N4 Pt2'
_chemical_formula_moiety         'Cl4 Pt, H12 N4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         600.11


_cell_measurement_reflns_used    313
_cell_measurement_theta_min      4
_cell_measurement_theta_max      16
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    4.438
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    11.938

# Sheldrick geometric approximatio 0.72 0.72 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_T_max  0.72
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         4620000
_diffrn_reflns_number            1172
_reflns_number_total             163
_diffrn_reflns_av_R_equivalents  0.124
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 163 
# Theoretical number of reflections is about 322 


_diffrn_reflns_theta_min         3.619
_diffrn_reflns_theta_max         15.658
_diffrn_measured_fraction_theta_max 0.880

_diffrn_reflns_theta_full        12.996
_diffrn_measured_fraction_theta_full 0.889


_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_reflns_limit_h_min              0
_reflns_limit_h_max              6
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              6

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.76
_refine_diff_density_max         4.41


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     18
_refine_ls_number_reflns         163
_oxford_refine_ls_R_factor_ref   0.0974
_refine_ls_wR_factor_ref         0.2746
_refine_ls_goodness_of_fit_ref   1.1104
_refine_ls_shift/su_max          0.0003484
_refine_ls_shift/su_mean         0.0001189


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        163
_refine_ls_R_factor_all          0.0974
_refine_ls_wR_factor_all         0.2746

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                112
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_gt          0.2412


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.19P)² + 7.77P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 0.5000 0.0336 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.0000 0.0332 1.0000 Uani S T . . . .
Cl1 Cl 0.7638(10) 0.5559(14) 0.0000 0.0516 1.0000 Uani S T . . . .
N1 N 0.727(3) 0.429(4) 0.5000 0.0452 1.0000 Uani S T . . . .
H11 H 0.7891 0.5112 0.5000 0.0549 1.0000 Uiso RS . . . . .
H12 H 0.7452 0.3718 0.6199 0.0549 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.0726(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 2_666 2.05(3) yes
Pt1 . N1 3_655 2.05(3) yes
Pt1 . N1 4_566 2.05(3) yes
Pt1 . N1 . 2.05(3) yes
Pt2 . Cl1 2_665 2.321(9) yes
Pt2 . Cl1 3_655 2.321(9) yes
Pt2 . Cl1 4_565 2.321(9) yes
Pt2 . Cl1 . 2.321(9) yes
N1 . H12 6_556 0.890 no
N1 . H11 . 0.890 no
N1 . H12 . 0.890 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 2_666 Pt1 . N1 3_655 90.000(18) yes
N1 2_666 Pt1 . N1 4_566 90.000(3) yes
N1 3_655 Pt1 . N1 4_566 179.99 yes
N1 2_666 Pt1 . N1 . 179.99 yes
N1 3_655 Pt1 . N1 . 90.000(18) yes
N1 4_566 Pt1 . N1 . 90.000(18) yes
Cl1 2_665 Pt2 . Cl1 3_655 90.000(7) yes
Cl1 2_665 Pt2 . Cl1 4_565 90.000(17) yes
Cl1 3_655 Pt2 . Cl1 4_565 180.00 yes
Cl1 2_665 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.000(7) yes
Cl1 4_565 Pt2 . Cl1 . 90.000(17) yes
H12 6_556 N1 . Pt1 . 109.5 no
H12 6_556 N1 . H11 . 109.5 no
Pt1 . N1 . H11 . 109.5 no
H12 6_556 N1 . H12 . 109.5 no
Pt1 . N1 . H12 . 109.5 no
H11 . N1 . H12 . 109.5 no


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNH3_373GPa
_database_code_depnum_ccdc_archive 'CCDC 2009959'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_oxford_structure_analysis_title 'final in P4/mnc'
_chemical_name_systematic        .
_cell_length_a                   8.6538(10)
_cell_length_b                   8.6538(10)
_cell_length_c                   6.1220(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     458.47(14)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = H12 Cl4 N4 Pt2 
# Dc =      4.35 Fooo =    528.00 Mu =    315.82 M =    600.11
# Found Formula = H12 Cl4 N4 Pt2 
# Dc =      4.35 FOOO =    528.00 Mu =    315.82 M =    600.11

_chemical_formula_sum            'Cl4 H12 N4 Pt2'
_chemical_formula_moiety         'Cl4 Pt, H12 N4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         600.11


_cell_measurement_reflns_used    440
_cell_measurement_theta_min      4
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    4.347
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    11.692

# Sheldrick geometric approximatio 0.73 0.73 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_T_max  0.73
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'
_diffrn_radiation_wavelength     0.48590
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         3730000
_diffrn_reflns_number            1130
_reflns_number_total             161
_diffrn_reflns_av_R_equivalents  0.126
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 161 
# Theoretical number of reflections is about 327 


_diffrn_reflns_theta_min         3.599
_diffrn_reflns_theta_max         15.621
_diffrn_measured_fraction_theta_max 0.856

_diffrn_reflns_theta_full        15.621
_diffrn_measured_fraction_theta_full 0.856


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_reflns_limit_h_min              0
_reflns_limit_h_max              6
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              6

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.55
_refine_diff_density_max         3.61


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     2
_refine_ls_number_parameters     18
_refine_ls_number_reflns         159
_oxford_refine_ls_R_factor_ref   0.1051
_refine_ls_wR_factor_ref         0.2895
_refine_ls_goodness_of_fit_ref   1.2444
_refine_ls_shift/su_max          0.0006681
_refine_ls_shift/su_mean         0.0000406


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        161
_refine_ls_R_factor_all          0.1185
_refine_ls_wR_factor_all         0.2961

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                115
_refine_ls_R_factor_gt           0.1095
_refine_ls_wR_factor_gt          0.2683


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 0.5000 0.0324 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.0000 0.0318 1.0000 Uani S T . . . .
Cl1 Cl 0.7619(7) 0.5563(9) 0.0000 0.0478 1.0000 Uani S T . . . .
N1 N 0.728(2) 0.426(3) 0.5000 0.0463 1.0000 Uani S T . . . .
H11 H 0.7873 0.5101 0.5000 0.0583 1.0000 Uiso RS . . . . .
H12 H 0.7484 0.3700 0.6187 0.0583 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.0601(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 2_666 2.08(2) yes
Pt1 . N1 3_655 2.08(2) yes
Pt1 . N1 4_566 2.08(2) yes
Pt1 . N1 . 2.08(2) yes
Pt2 . Cl1 2_665 2.318(6) yes
Pt2 . Cl1 3_655 2.318(6) yes
Pt2 . Cl1 4_565 2.318(6) yes
Pt2 . Cl1 . 2.318(6) yes
N1 . H12 6_556 0.890 no
N1 . H11 . 0.890 no
N1 . H12 . 0.890 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 2_666 Pt1 . N1 3_655 90.000(13) yes
N1 2_666 Pt1 . N1 4_566 90.00 yes
N1 3_655 Pt1 . N1 4_566 179.99 yes
N1 2_666 Pt1 . N1 . 179.99 yes
N1 3_655 Pt1 . N1 . 90.00 yes
N1 4_566 Pt1 . N1 . 90.00 yes
Cl1 2_665 Pt2 . Cl1 3_655 90.000(5) yes
Cl1 2_665 Pt2 . Cl1 4_565 90.000(5) yes
Cl1 3_655 Pt2 . Cl1 4_565 180.00 yes
Cl1 2_665 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.000(13) yes
Cl1 4_565 Pt2 . Cl1 . 90.000(13) yes
H12 6_556 N1 . Pt1 . 110.7 no
H12 6_556 N1 . H11 . 109.5 no
Pt1 . N1 . H11 . 107.0 no
H12 6_556 N1 . H12 . 109.5 no
Pt1 . N1 . H12 . 110.7 no
H11 . N1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 2 x .
0 0 4 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNMe_016GPa
_database_code_depnum_ccdc_archive 'CCDC 2009962'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_chemical_name_systematic        .

_cell_length_a                   10.3266(8)
_cell_length_b                   10.3266(8)
_cell_length_c                   6.4805(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     691.06(14)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C4 H16 Cl4 N4 Pt2 
# Dc =      3.13 Fooo =    584.00 Mu =    209.67 M =    652.19
# Found Formula = C4 H20 Cl4 N4 Pt2 
# Dc =      3.15 FOOO =    592.00 Mu =    209.67 M =    656.22

_chemical_formula_sum            'C4 H20 Cl4 N4 Pt2'
_chemical_formula_moiety         'C4 H20 N4 Pt, Cl4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         656.22


_cell_measurement_reflns_used    514
_cell_measurement_theta_min      2
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.005
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    3.153
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    7.765

# Sheldrick geometric approximatio 0.81 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.90
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'

_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         250000
_diffrn_reflns_number            1769
_reflns_number_total             306
_diffrn_reflns_av_R_equivalents  0.083
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 306 
# Theoretical number of reflections is about 607 


_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_max         16.778
_diffrn_measured_fraction_theta_max 0.897

_diffrn_reflns_theta_full        14.597
_diffrn_measured_fraction_theta_full 0.906


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   1.88
_oxford_diffrn_Wilson_scale      12.37

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.86
_refine_diff_density_max         3.59


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     9
_refine_ls_number_parameters     25
_refine_ls_number_reflns         299
_oxford_refine_ls_R_factor_ref   0.0598
_refine_ls_wR_factor_ref         0.1815
_refine_ls_goodness_of_fit_ref   0.8304
_refine_ls_shift/su_max          0.0001677
_refine_ls_shift/su_mean         0.0000200


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        306
_refine_ls_R_factor_all          0.0919
_refine_ls_wR_factor_all         0.3066

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                193
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_gt          0.1675


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.16P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt2 Pt 0.5000 0.5000 0.5000 0.0204 1.0000 Uani S T . . . .
Pt1 Pt 0.5000 0.5000 0.0000 0.0195 1.0000 Uani S T . . . .
N1 N 0.6749(10) 0.6015(10) 0.0000 0.0360 1.0000 Uani DS TU . . . .
Cl1 Cl 0.6036(3) 0.7002(3) 0.5000 0.0407 1.0000 Uani S T . . . .
C1 C 0.7992(11) 0.5416(10) -0.0000 0.0419 1.0000 Uani DS TU . . . .
H11 H 0.8646 0.6064 -0.0000 0.0530 1.0000 Uiso RS . . . . .
H12 H 0.8080 0.4892 0.1197 0.0530 1.0000 Uiso R . . . . .
H13 H 0.6727 0.6512 0.1121 0.0394 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2114(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt2 . Cl1 2_666 2.328(3) yes
Pt2 . Cl1 3_655 2.328(3) yes
Pt2 . Cl1 4_566 2.328(3) yes
Pt2 . Cl1 . 2.328(3) yes
Pt1 . N1 3_655 2.088(9) yes
Pt1 . N1 4_565 2.088(9) yes
Pt1 . N1 2_665 2.088(9) yes
Pt1 . N1 . 2.088(9) yes
N1 . H13 6_555 0.890 no
N1 . C1 . 1.425(14) yes
N1 . H13 . 0.890 no
C1 . H12 6_555 0.950 no
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 2_666 Pt2 . Cl1 3_655 90.00 yes
Cl1 2_666 Pt2 . Cl1 4_566 90.000(8) yes
Cl1 3_655 Pt2 . Cl1 4_566 180.00 yes
Cl1 2_666 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.000(8) yes
Cl1 4_566 Pt2 . Cl1 . 90.000(8) yes
N1 3_655 Pt1 . N1 4_565 179.99 yes
N1 3_655 Pt1 . N1 2_665 90.000(8) yes
N1 4_565 Pt1 . N1 2_665 90.00 yes
N1 3_655 Pt1 . N1 . 90.00 yes
N1 4_565 Pt1 . N1 . 90.000(8) yes
N1 2_665 Pt1 . N1 . 179.99 yes
H13 6_555 N1 . Pt1 . 105.5 no
H13 6_555 N1 . C1 . 105.9 no
Pt1 . N1 . C1 . 124.1(7) yes
H13 6_555 N1 . H13 . 109.5 no
Pt1 . N1 . H13 . 105.5 no
C1 . N1 . H13 . 105.9 no
N1 . C1 . H12 6_555 109.4 no
N1 . C1 . H11 . 109.5 no
H12 6_555 C1 . H11 . 109.5 no
N1 . C1 . H12 . 109.4 no
H12 6_555 C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 10 2 x .
0 10 0 x .
8 8 0 x .
0 4 2 x .
2 2 0 x .
2 6 0 x .
1 5 2 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNMe_025GPa
_database_code_depnum_ccdc_archive 'CCDC 2009963'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_chemical_name_systematic        .

_cell_length_a                   10.3078(8)
_cell_length_b                   10.3078(8)
_cell_length_c                   6.4712(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     687.57(15)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C4 H20 Cl4 N4 Pt1 
# Dc =      2.23 Fooo =    436.00 Mu =    109.51 M =    461.13
# Found Formula = C4 H20 Cl4 N4 Pt2 
# Dc =      3.17 FOOO =    592.00 Mu =    210.74 M =    656.22

_chemical_formula_sum            'C4 H20 Cl4 N4 Pt2'
_chemical_formula_moiety         'C4 H20 N4 Pt, Cl4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         656.22


_cell_measurement_reflns_used    549
_cell_measurement_theta_min      3
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.005
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    3.169
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    7.805

# Sheldrick geometric approximatio 0.81 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.90
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'

_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         250000
_diffrn_reflns_number            1889
_reflns_number_total             317
_diffrn_reflns_av_R_equivalents  0.066
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 317 
# Theoretical number of reflections is about 607 


_diffrn_reflns_theta_min         2.541
_diffrn_reflns_theta_max         16.809
_diffrn_measured_fraction_theta_max 0.929

_diffrn_reflns_theta_full        14.624
_diffrn_measured_fraction_theta_full 0.936


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   1.88
_oxford_diffrn_Wilson_scale      12.37

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.54
_refine_diff_density_max         1.32


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     9
_refine_ls_number_parameters     19
_refine_ls_number_reflns         313
_oxford_refine_ls_R_factor_ref   0.0554
_refine_ls_wR_factor_ref         0.1305
_refine_ls_goodness_of_fit_ref   0.9742
_refine_ls_shift/su_max          0.0008314
_refine_ls_shift/su_mean         0.0000858


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        316
_refine_ls_R_factor_all          0.0724
_refine_ls_wR_factor_all         0.2647

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                204
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_gt          0.2053


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 0.59P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt2 Pt 0.5000 0.5000 0.5000 0.0220 1.0000 Uani S T . . . .
Pt1 Pt 0.5000 0.5000 0.0000 0.0211 1.0000 Uani S T . . . .
N1 N 0.6745(8) 0.6019(9) -0.0000 0.0387 1.0000 Uani DS TU . . . .
Cl1 Cl 0.6036 0.7002 0.5000 0.0407 1.0000 Uani . . . . . .
C1 C 0.8011(11) 0.5394(9) 0.0000 0.0428 1.0000 Uani DS TU . . . .
H11 H 0.8664 0.6042 0.0000 0.0530 1.0000 Uiso RS . . . . .
H12 H 0.8098 0.4870 0.1197 0.0530 1.0000 Uiso R . . . . .
H13 H 0.6723 0.6516 0.1121 0.0394 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2209(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt2 . Cl1 2_666 2.32340(15) yes
Pt2 . Cl1 3_655 2.32340(15) yes
Pt2 . Cl1 4_566 2.32340(15) yes
Pt2 . Cl1 . 2.32340(15) yes
Pt1 . N1 3_655 2.083(8) yes
Pt1 . N1 4_565 2.083(8) yes
Pt1 . N1 2_665 2.083(8) yes
Pt1 . N1 . 2.083(8) yes
N1 . H13 6_555 0.889 no
N1 . C1 . 1.455(12) yes
N1 . H13 . 0.889 no
C1 . H12 6_555 0.949 no
C1 . H11 . 0.948 no
C1 . H12 . 0.949 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 2_666 Pt2 . Cl1 3_655 90.00 yes
Cl1 2_666 Pt2 . Cl1 4_566 90.00 yes
Cl1 3_655 Pt2 . Cl1 4_566 180.00 yes
Cl1 2_666 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.00 yes
Cl1 4_566 Pt2 . Cl1 . 90.00 yes
N1 3_655 Pt1 . N1 4_565 179.99 yes
N1 3_655 Pt1 . N1 2_665 90.000(9) yes
N1 4_565 Pt1 . N1 2_665 90.00 yes
N1 3_655 Pt1 . N1 . 90.000(9) yes
N1 4_565 Pt1 . N1 . 90.00 yes
N1 2_665 Pt1 . N1 . 179.99 yes
H13 6_555 N1 . Pt1 . 105.6 no
H13 6_555 N1 . C1 . 106.1 no
Pt1 . N1 . C1 . 123.5(6) yes
H13 6_555 N1 . H13 . 109.5 no
Pt1 . N1 . H13 . 105.6 no
C1 . N1 . H13 . 106.1 no
N1 . C1 . H12 6_555 109.7 no
N1 . C1 . H11 . 109.0 no
H12 6_555 C1 . H11 . 109.5 no
N1 . C1 . H12 . 109.7 no
H12 6_555 C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 10 2 x .
0 10 0 x .
8 8 0 x .
2 4 6 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNMe_ambient
_database_code_depnum_ccdc_archive 'CCDC 2009961'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_chemical_name_systematic        .


_cell_length_a                   10.35151(12)
_cell_length_b                   10.35151(12)
_cell_length_c                   6.4977(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     696.25(3)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -4.5932 6.9264 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C4 H12 Cl4 N4 Pt2 
# Dc =      3.09 Fooo =    576.00 Mu =    438.98 M =    648.16
# Found Formula = C4 H20 Cl4 N4 Pt2 
# Dc =      3.13 FOOO =    592.00 Mu =    439.00 M =    656.22

_chemical_formula_sum            'C4 H20 Cl4 N4 Pt2'
_chemical_formula_moiety         'C4 H20 N4 Pt, Cl4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         656.22


_cell_measurement_reflns_used    1175
_cell_measurement_theta_min      6
_cell_measurement_theta_max      74
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.005
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    3.130
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    43.900

# Sheldrick geometric approximatio 0.64 0.80 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_T_max  0.80
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         101
_diffrn_reflns_number            3522
_diffrn_reflns_av_unetI/netI     0.061
_reflns_number_total             397
_diffrn_reflns_av_R_equivalents  0.077
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 397 
# Theoretical number of reflections is about 725 


_diffrn_reflns_theta_min         6.046
_diffrn_reflns_theta_max         75.793
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        74.277
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_reflns_limit_h_min              0
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              8

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.64
_refine_diff_density_max         2.90


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     3
_refine_ls_number_parameters     25
_refine_ls_number_reflns         394
_oxford_refine_ls_R_factor_ref   0.0578
_refine_ls_wR_factor_ref         0.1428
_refine_ls_goodness_of_fit_ref   0.9642
_refine_ls_shift/su_max          0.0005849
_refine_ls_shift/su_mean         0.0000374


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        394
_refine_ls_R_factor_all          0.0578
_refine_ls_wR_factor_all         0.1428

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                285
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_gt          0.1243


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 4.03P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.5000 0.5000 1.0000 0.0201 1.0000 Uani S T . . . .
Pt2 Pt 0.5000 0.5000 0.5000 0.0207 1.0000 Uani S T . . . .
Cl1 Cl 0.6982(3) 0.3954(3) 0.5000 0.0371 1.0000 Uani S T . . . .
N1 N 0.6706(10) 0.6020(10) 1.0000 0.0370 1.0000 Uani S T . . . .
C1 C 0.7989(11) 0.5415(11) 1.0000 0.0379 1.0000 Uani S T . . . .
H11 H 0.8604 0.6096 1.0000 0.0471 1.0000 Uiso RS . . . . .
H12 H 0.8104 0.4898 1.1194 0.0471 1.0000 Uiso R . . . . .
H13 H 0.6672 0.6515 1.1118 0.0541 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2870(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 3_655 2.057(10) yes
Pt1 . N1 4_567 2.057(10) yes
Pt1 . N1 2_667 2.057(10) yes
Pt1 . N1 . 2.057(10) yes
Pt2 . Cl1 2_666 2.320(3) yes
Pt2 . Cl1 3_655 2.320(3) yes
Pt2 . Cl1 4_566 2.320(3) yes
Pt2 . Cl1 . 2.320(3) yes
N1 . H13 6_557 0.890 no
N1 . C1 . 1.468(14) yes
N1 . H13 . 0.890 no
C1 . H12 6_557 0.950 no
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 3_655 Pt1 . N1 4_567 179.99 yes
N1 3_655 Pt1 . N1 2_667 90.00 yes
N1 4_567 Pt1 . N1 2_667 90.00 yes
N1 3_655 Pt1 . N1 . 90.00 yes
N1 4_567 Pt1 . N1 . 90.00 yes
N1 2_667 Pt1 . N1 . 179.99 yes
Cl1 2_666 Pt2 . Cl1 3_655 90.00 yes
Cl1 2_666 Pt2 . Cl1 4_566 90.00 yes
Cl1 3_655 Pt2 . Cl1 4_566 180.00 yes
Cl1 2_666 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.00 yes
Cl1 4_566 Pt2 . Cl1 . 90.00 yes
H13 6_557 N1 . Pt1 . 105.2 no
H13 6_557 N1 . C1 . 106.3 no
Pt1 . N1 . C1 . 123.9(7) yes
H13 6_557 N1 . H13 . 109.5 no
Pt1 . N1 . H13 . 105.2 no
C1 . N1 . H13 . 106.3 no
N1 . C1 . H12 6_557 110.8 no
N1 . C1 . H11 . 106.8 no
H12 6_557 C1 . H11 . 109.5 no
N1 . C1 . H12 . 110.8 no
H12 6_557 C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no


# looking for ARCHIVE-HKL.CIF 

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNMe_123GPa
_database_code_depnum_ccdc_archive 'CCDC 2009966'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_chemical_name_systematic        .
_cell_length_a                   10.1452(13)
_cell_length_b                   10.1452(13)
_cell_length_c                   6.3581(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     654.4(2)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C4 H20 Cl4 N4 Pt2 
# Dc =      3.33 Fooo =    592.00 Mu =    221.42 M =    656.22
# Found Formula = C4 H20 Cl4 N4 Pt2 
# Dc =      3.33 FOOO =    592.00 Mu =    221.42 M =    656.22

_chemical_formula_sum            'C4 H20 Cl4 N4 Pt2'
_chemical_formula_moiety         'C4 H20 N4 Pt, Cl4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         656.22


_cell_measurement_reflns_used    696
_cell_measurement_theta_min      2
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.005
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    3.330


# Non-dispersive F(000): 
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    8.200

# Sheldrick geometric approximatio 0.80 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.90
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'

_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         1230000
_diffrn_reflns_number            2137
_reflns_number_total             314
_diffrn_reflns_av_R_equivalents  0.075
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 314 
# Theoretical number of reflections is about 577 


_diffrn_reflns_theta_min         1.941
_diffrn_reflns_theta_max         16.799
_diffrn_measured_fraction_theta_max 0.975

_diffrn_reflns_theta_full        12.935
_diffrn_measured_fraction_theta_full 0.988


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.83
_refine_diff_density_max         1.68


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     9
_refine_ls_number_parameters     19
_refine_ls_number_reflns         310
_oxford_refine_ls_R_factor_ref   0.0574
_refine_ls_wR_factor_ref         0.1295
_refine_ls_goodness_of_fit_ref   1.0129
_refine_ls_shift/su_max          0.0000214
_refine_ls_shift/su_mean         0.0000044


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        311
_refine_ls_R_factor_all          0.0614
_refine_ls_wR_factor_all         0.1972

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                200
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_gt          0.1856


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² +14.81P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt2 Pt 0.5000 0.5000 0.5000 0.0239 1.0000 Uani S T . . . .
Pt1 Pt 0.5000 0.5000 0.0000 0.0238 1.0000 Uani S T . . . .
N1 N 0.6748(13) 0.6047(15) -0.0000 0.0333 1.0000 Uani DS TU . . . .
Cl1 Cl 0.6036 0.7002 0.5000 0.0407 1.0000 Uani . . . . . .
C1 C 0.8027(18) 0.5388(17) 0.0000 0.0354 1.0000 Uani DS TU . . . .
H11 H 0.8681 0.6035 0.0000 0.0530 1.0000 Uiso RS . . . . .
H12 H 0.8115 0.4864 0.1197 0.0530 1.0000 Uiso R . . . . .
H13 H 0.6726 0.6544 0.1121 0.0394 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.96(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt2 . Cl1 3_655 2.2868(2) yes
Pt2 . Cl1 4_566 2.2868(2) yes
Pt2 . Cl1 2_666 2.2868(2) yes
Pt2 . Cl1 . 2.2868(2) yes
Pt1 . N1 3_655 2.067(14) yes
Pt1 . N1 4_565 2.067(14) yes
Pt1 . N1 2_665 2.067(14) yes
Pt1 . N1 . 2.067(14) yes
N1 . H13 6_555 0.874 no
N1 . C1 . 1.46(2) yes
N1 . H13 . 0.874 no
C1 . H12 6_555 0.932 no
C1 . H11 . 0.933 no
C1 . H12 . 0.932 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 3_655 Pt2 . Cl1 4_566 179.99 yes
Cl1 3_655 Pt2 . Cl1 2_666 90.00 yes
Cl1 4_566 Pt2 . Cl1 2_666 90.000(14) yes
Cl1 3_655 Pt2 . Cl1 . 90.000(14) yes
Cl1 4_566 Pt2 . Cl1 . 90.00 yes
Cl1 2_666 Pt2 . Cl1 . 179.99 yes
N1 3_655 Pt1 . N1 4_565 179.99 yes
N1 3_655 Pt1 . N1 2_665 90.000(14) yes
N1 4_565 Pt1 . N1 2_665 90.000(4) yes
N1 3_655 Pt1 . N1 . 90.000(4) yes
N1 4_565 Pt1 . N1 . 90.000(14) yes
N1 2_665 Pt1 . N1 . 179.99 yes
H13 6_555 N1 . Pt1 . 106.0 no
H13 6_555 N1 . C1 . 106.7 no
Pt1 . N1 . C1 . 121.8(12) yes
H13 6_555 N1 . H13 . 109.4 no
Pt1 . N1 . H13 . 106.0 no
C1 . N1 . H13 . 106.7 no
N1 . C1 . H12 6_555 110.2 no
N1 . C1 . H11 . 108.0 no
H12 6_555 C1 . H11 . 109.5 no
N1 . C1 . H12 . 110.2 no
H12 6_555 C1 . H12 . 109.4 no
H11 . C1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 10 2 x .
0 10 0 x .
8 8 0 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNMe_161GPa
_database_code_depnum_ccdc_archive 'CCDC 2009967'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_chemical_name_systematic        .

_cell_length_a                   10.0908(14)
_cell_length_b                   10.0908(14)
_cell_length_c                   6.3306(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     644.6(3)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C4 H20 Cl4 N4 Pt2 
# Dc =      3.38 Fooo =    592.00 Mu =    224.79 M =    656.22
# Found Formula = C4 H20 Cl4 N4 Pt2 
# Dc =      3.38 FOOO =    592.00 Mu =    224.79 M =    656.22

_chemical_formula_sum            'C4 H20 Cl4 N4 Pt2'
_chemical_formula_moiety         'C4 H20 N4 Pt, Cl4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         656.22


_cell_measurement_reflns_used    654
_cell_measurement_theta_min      3
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.005
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    3.381

_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    7.168

# Sheldrick geometric approximatio 0.80 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.89
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'

_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         1610000
_diffrn_reflns_number            2159
_reflns_number_total             310
_diffrn_reflns_av_R_equivalents  0.085
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 310 
# Theoretical number of reflections is about 565 


_diffrn_reflns_theta_min         1.843
_diffrn_reflns_theta_max         15.808
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        12.330
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   1.54
_oxford_diffrn_Wilson_scale      44.98

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -4.06
_refine_diff_density_max         2.73


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     9
_refine_ls_number_parameters     19
_refine_ls_number_reflns         305
_oxford_refine_ls_R_factor_ref   0.0653
_refine_ls_wR_factor_ref         0.1481
_refine_ls_goodness_of_fit_ref   0.9901
_refine_ls_shift/su_max          0.0000211
_refine_ls_shift/su_mean         0.0000030


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        307
_refine_ls_R_factor_all          0.0756
_refine_ls_wR_factor_all         0.2310

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                185
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_gt          0.2185


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² +18.99P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt2 Pt 0.5000 0.5000 0.5000 0.0244 1.0000 Uani S T . . . .
Pt1 Pt 0.5000 0.5000 0.0000 0.0237 1.0000 Uani S T . . . .
N1 N 0.6756(13) 0.6035(19) -0.0000 0.0291 1.0000 Uani DS TU . . . .
Cl1 Cl 0.6036 0.7002 0.5000 0.0407 1.0000 Uani . . . . . .
C1 C 0.8043(16) 0.541(2) 0.0000 0.0302 1.0000 Uani DS TU . . . .
H11 H 0.8711 0.6077 0.0000 0.0380 1.0000 Uiso RS . . . . .
H12 H 0.8133 0.4878 0.1225 0.0380 1.0000 Uiso R . . . . .
H13 H 0.6734 0.6544 0.1148 0.0356 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1786(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt2 . Cl1 2_666 2.2745(3) yes
Pt2 . Cl1 3_655 2.2745(3) yes
Pt2 . Cl1 4_566 2.2745(3) yes
Pt2 . Cl1 . 2.2745(3) yes
Pt1 . N1 3_655 2.056(15) yes
Pt1 . N1 4_565 2.056(15) yes
Pt1 . N1 2_665 2.056(15) yes
Pt1 . N1 . 2.056(15) yes
N1 . H13 6_555 0.890 no
N1 . C1 . 1.442(9) yes
N1 . H13 . 0.890 no
C1 . H12 6_555 0.950 no
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 2_666 Pt2 . Cl1 3_655 90.00 yes
Cl1 2_666 Pt2 . Cl1 4_566 90.00 yes
Cl1 3_655 Pt2 . Cl1 4_566 179.99 yes
Cl1 2_666 Pt2 . Cl1 . 179.99 yes
Cl1 3_655 Pt2 . Cl1 . 90.000(16) yes
Cl1 4_566 Pt2 . Cl1 . 90.00 yes
N1 3_655 Pt1 . N1 4_565 179.99 yes
N1 3_655 Pt1 . N1 2_665 90.000(15) yes
N1 4_565 Pt1 . N1 2_665 90.000(4) yes
N1 3_655 Pt1 . N1 . 90.000(4) yes
N1 4_565 Pt1 . N1 . 90.000(15) yes
N1 2_665 Pt1 . N1 . 179.99 yes
H13 6_555 N1 . Pt1 . 105.8 no
H13 6_555 N1 . C1 . 105.8 no
Pt1 . N1 . C1 . 123.7(14) yes
H13 6_555 N1 . H13 . 109.5 no
Pt1 . N1 . H13 . 105.8 no
C1 . N1 . H13 . 105.8 no
N1 . C1 . H12 6_555 109.5 no
N1 . C1 . H11 . 109.4 no
H12 6_555 C1 . H11 . 109.5 no
N1 . C1 . H12 . 109.5 no
H12 6_555 C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 10 2 x .
0 10 0 x .
8 8 0 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNMe_192GPa
_database_code_depnum_ccdc_archive 'CCDC 2009968'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_chemical_name_systematic        .
_cell_length_a                   10.056(2)
_cell_length_b                   10.056(2)
_cell_length_c                   6.320(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     639.1(4)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C6 H30 Cl6 N6 Pt3 
# Dc =      5.11 Fooo =    888.00 Mu =    340.09 M =    984.33
# Found Formula = C4 H20 Cl4 N4 Pt2 
# Dc =      3.41 FOOO =    592.00 Mu =    226.73 M =    656.22

_chemical_formula_sum            'C4 H20 Cl4 N4 Pt2'
_chemical_formula_moiety         'C4 H20 N4 Pt, Cl4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         656.22


_cell_measurement_reflns_used    582
_cell_measurement_theta_min      2
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.005
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    3.410

_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    8.396

# Sheldrick geometric approximatio 0.80 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.89
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'

_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         1920000
_diffrn_reflns_number            2051
_reflns_number_total             296
_diffrn_reflns_av_R_equivalents  0.087
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 296 
# Theoretical number of reflections is about 564 


_diffrn_reflns_theta_min         1.958
_diffrn_reflns_theta_max         16.810
_diffrn_measured_fraction_theta_max 0.949

_diffrn_reflns_theta_full        16.810
_diffrn_measured_fraction_theta_full 0.949


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.46
_refine_diff_density_max         2.28


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     9
_refine_ls_number_parameters     19
_refine_ls_number_reflns         292
_oxford_refine_ls_R_factor_ref   0.0765
_refine_ls_wR_factor_ref         0.1517
_refine_ls_goodness_of_fit_ref   0.9801
_refine_ls_shift/su_max          0.0008209
_refine_ls_shift/su_mean         0.0000679


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        293
_refine_ls_R_factor_all          0.0847
_refine_ls_wR_factor_all         0.2131

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                170
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_gt          0.1301


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² +33.23P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt2 Pt 0.5000 0.5000 0.5000 0.0265 1.0000 Uani S T . . . .
Pt1 Pt 0.5000 0.5000 0.0000 0.0264 1.0000 Uani S T . . . .
N1 N 0.678(2) 0.605(2) -0.0000 0.0407 1.0000 Uani DS TU . . . .
Cl1 Cl 0.6036 0.7002 0.5000 0.0407 1.0000 Uani . . . . . .
C1 C 0.808(3) 0.541(3) -0.0000 0.0434 1.0000 Uani DS TU . . . .
H11 H 0.8746 0.6081 -0.0000 0.0527 1.0000 Uiso RS . . . . .
H12 H 0.8171 0.4875 0.1227 0.0527 1.0000 Uiso R . . . . .
H13 H 0.6757 0.6561 0.1150 0.0514 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1818(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt2 . Cl1 2_666 2.2666(4) yes
Pt2 . Cl1 3_655 2.2666(4) yes
Pt2 . Cl1 4_566 2.2666(4) yes
Pt2 . Cl1 . 2.2666(4) yes
Pt1 . N1 3_655 2.08(2) yes
Pt1 . N1 4_565 2.08(2) yes
Pt1 . N1 2_665 2.08(2) yes
Pt1 . N1 . 2.08(2) yes
N1 . H13 6_555 0.890 no
N1 . C1 . 1.46(3) yes
N1 . H13 . 0.890 no
C1 . H12 6_555 0.950 no
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 2_666 Pt2 . Cl1 3_655 90.000(4) yes
Cl1 2_666 Pt2 . Cl1 4_566 90.000(4) yes
Cl1 3_655 Pt2 . Cl1 4_566 179.99 yes
Cl1 2_666 Pt2 . Cl1 . 179.99 yes
Cl1 3_655 Pt2 . Cl1 . 90.000(4) yes
Cl1 4_566 Pt2 . Cl1 . 90.000(4) yes
N1 3_655 Pt1 . N1 4_565 179.99 yes
N1 3_655 Pt1 . N1 2_665 90.00(2) yes
N1 4_565 Pt1 . N1 2_665 90.000(7) yes
N1 3_655 Pt1 . N1 . 90.000(6) yes
N1 4_565 Pt1 . N1 . 90.00(2) yes
N1 2_665 Pt1 . N1 . 179.99 yes
H13 6_555 N1 . Pt1 . 105.8 no
H13 6_555 N1 . C1 . 106.1 no
Pt1 . N1 . C1 . 123.3(18) yes
H13 6_555 N1 . H13 . 109.5 no
Pt1 . N1 . H13 . 105.8 no
C1 . N1 . H13 . 106.1 no
N1 . C1 . H12 6_555 109.8 no
N1 . C1 . H11 . 108.8 no
H12 6_555 C1 . H11 . 109.5 no
N1 . C1 . H12 . 109.8 no
H12 6_555 C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 10 2 x .
0 10 0 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNMe_092GPa
_database_code_depnum_ccdc_archive 'CCDC 2009965'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_chemical_name_systematic        .

_cell_length_a                   10.1964(7)
_cell_length_b                   10.1964(7)
_cell_length_c                   6.3876(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     664.10(13)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C4 H20 Cl4 N4 Pt2 
# Dc =      3.28 Fooo =    592.00 Mu =    218.19 M =    656.22
# Found Formula = C4 H20 Cl4 N4 Pt2 
# Dc =      3.28 FOOO =    592.00 Mu =    218.19 M =    656.22

_chemical_formula_sum            'C4 H20 Cl4 N4 Pt2'
_chemical_formula_moiety         'C4 H20 N4 Pt, Cl4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         656.22


_cell_measurement_reflns_used    668
_cell_measurement_theta_min      2
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.005
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    3.282
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    8.080

# Sheldrick geometric approximatio 0.80 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.90
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'

_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         920000
_diffrn_reflns_number            2051
_reflns_number_total             319
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 319 
# Theoretical number of reflections is about 586 


_diffrn_reflns_theta_min         1.931
_diffrn_reflns_theta_max         16.803
_diffrn_measured_fraction_theta_max 0.978

_diffrn_reflns_theta_full        12.602
_diffrn_measured_fraction_theta_full 0.988


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.84
_refine_diff_density_max         2.08


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     9
_refine_ls_number_parameters     19
_refine_ls_number_reflns         316
_oxford_refine_ls_R_factor_ref   0.0460
_refine_ls_wR_factor_ref         0.0971
_refine_ls_goodness_of_fit_ref   1.0234
_refine_ls_shift/su_max          0.0003666
_refine_ls_shift/su_mean         0.0000221


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        316
_refine_ls_R_factor_all          0.0460
_refine_ls_wR_factor_all         0.0971

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                207
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_gt          0.0836


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +20.78P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt2 Pt 0.5000 0.5000 0.5000 0.0239 1.0000 Uani S T . . . .
Pt1 Pt 0.5000 0.5000 0.0000 0.0238 1.0000 Uani S T . . . .
N1 N 0.6758(13) 0.6038(16) 0.0000 0.0361 1.0000 Uani DS TU . . . .
Cl1 Cl 0.6036 0.7002 0.5000 0.0407 1.0000 Uani . . . . . .
C1 C 0.8028(18) 0.5394(18) 0.0000 0.0396 1.0000 Uani DS TU . . . .
H11 H 0.8682 0.6042 0.0000 0.0530 1.0000 Uiso RS . . . . .
H12 H 0.8116 0.4870 0.1197 0.0530 1.0000 Uiso R . . . . .
H13 H 0.6736 0.6535 0.1121 0.0394 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07508(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt2 . Cl1 3_655 2.29830(13) yes
Pt2 . Cl1 4_566 2.29830(13) yes
Pt2 . Cl1 2_666 2.29830(13) yes
Pt2 . Cl1 . 2.29830(13) yes
Pt1 . N1 3_655 2.082(15) yes
Pt1 . N1 4_565 2.082(15) yes
Pt1 . N1 2_665 2.082(15) yes
Pt1 . N1 . 2.082(15) yes
N1 . H13 6_555 0.878 no
N1 . C1 . 1.45(2) yes
N1 . H13 . 0.878 no
C1 . H12 6_555 0.937 no
C1 . H11 . 0.938 no
C1 . H12 . 0.937 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 3_655 Pt2 . Cl1 4_566 180.00 yes
Cl1 3_655 Pt2 . Cl1 2_666 90.00 yes
Cl1 4_566 Pt2 . Cl1 2_666 90.000(8) yes
Cl1 3_655 Pt2 . Cl1 . 90.000(8) yes
Cl1 4_566 Pt2 . Cl1 . 90.00 yes
Cl1 2_666 Pt2 . Cl1 . 180.00 yes
N1 3_655 Pt1 . N1 4_565 179.99 yes
N1 3_655 Pt1 . N1 2_665 90.000(8) yes
N1 4_565 Pt1 . N1 2_665 90.00 yes
N1 3_655 Pt1 . N1 . 90.000(8) yes
N1 4_565 Pt1 . N1 . 90.00 yes
N1 2_665 Pt1 . N1 . 179.99 yes
H13 6_555 N1 . Pt1 . 105.8 no
H13 6_555 N1 . C1 . 106.5 no
Pt1 . N1 . C1 . 122.6(12) yes
H13 6_555 N1 . H13 . 109.4 no
Pt1 . N1 . H13 . 105.8 no
C1 . N1 . H13 . 106.5 no
N1 . C1 . H12 6_555 110.0 no
N1 . C1 . H11 . 108.4 no
H12 6_555 C1 . H11 . 109.5 no
N1 . C1 . H12 . 110.0 no
H12 6_555 C1 . H12 . 109.4 no
H11 . C1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 10 2 x .
0 10 0 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MagNMe_058GPa
_database_code_depnum_ccdc_archive 'CCDC 2009964'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2020-06-15 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_chemical_name_systematic        .
_cell_length_a                   10.2482(7)
_cell_length_b                   10.2482(7)
_cell_length_c                   6.4309(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     675.41(14)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/m n c '
_symmetry_space_group_name_Hall  '-P 4 2n '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x,z
y,-x,-z
-x,-y,z
x,y,-z
y,-x,z
-y,x,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0006 0.0007 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0016 0.0014 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.0774 0.0739 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4376 4.5215 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C4 H20 Cl4 N4 Pt1 
# Dc =      2.27 Fooo =    436.00 Mu =    111.49 M =    461.13
# Found Formula = C4 H20 Cl4 N4 Pt2 
# Dc =      3.23 FOOO =    592.00 Mu =    214.53 M =    656.22

_chemical_formula_sum            'C4 H20 Cl4 N4 Pt2'
_chemical_formula_moiety         'C4 H20 N4 Pt, Cl4 Pt'
_chemical_compound_source        .
_chemical_formula_weight         656.22


_cell_measurement_reflns_used    598
_cell_measurement_theta_min      3
_cell_measurement_theta_max      17
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.005
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    3.227

_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    7.945

# Sheldrick geometric approximatio 0.81 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.90
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.48590
_diffrn_source                   synchrotron
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_detector                 'CCD plate'

_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         580000
_diffrn_reflns_number            1808
_reflns_number_total             306
_diffrn_reflns_av_R_equivalents  0.068
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 306 
# Theoretical number of reflections is about 595 


_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_max         16.794
_diffrn_measured_fraction_theta_max 0.916

_diffrn_reflns_theta_full        13.099
_diffrn_measured_fraction_theta_full 0.939


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.99
_refine_diff_density_max         4.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     9
_refine_ls_number_parameters     19
_refine_ls_number_reflns         303
_oxford_refine_ls_R_factor_ref   0.0684
_refine_ls_wR_factor_ref         0.2020
_refine_ls_goodness_of_fit_ref   0.9624
_refine_ls_shift/su_max          0.0000151
_refine_ls_shift/su_mean         0.0000019


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        304
_refine_ls_R_factor_all          0.0780
_refine_ls_wR_factor_all         0.2430

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                190
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_gt          0.1735


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.14P)² + 4.34P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt2 Pt 0.5000 0.5000 0.5000 0.0214 1.0000 Uani S T . . . .
Pt1 Pt 0.5000 0.5000 0.0000 0.0209 1.0000 Uani S T . . . .
N1 N 0.6741(11) 0.6033(12) -0.0000 0.0348 1.0000 Uani DS TU . . . .
Cl1 Cl 0.6036 0.7002 0.5000 0.0407 1.0000 Uani . . . . . .
C1 C 0.8027(14) 0.5396(14) 0.0000 0.0414 1.0000 Uani DS TU . . . .
H11 H 0.8680 0.6044 0.0000 0.0530 1.0000 Uiso RS . . . . .
H12 H 0.8114 0.4872 0.1197 0.0530 1.0000 Uiso R . . . . .
H13 H 0.6719 0.6531 0.1121 0.0394 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2178(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt2 . Cl1 2_666 2.30997(13) yes
Pt2 . Cl1 3_655 2.30997(13) yes
Pt2 . Cl1 4_566 2.30997(13) yes
Pt2 . Cl1 . 2.30997(13) yes
Pt1 . N1 3_655 2.075(11) yes
Pt1 . N1 4_565 2.075(11) yes
Pt1 . N1 2_665 2.075(11) yes
Pt1 . N1 . 2.075(11) yes
N1 . H13 6_555 0.883 no
N1 . C1 . 1.471(16) yes
N1 . H13 . 0.883 no
C1 . H12 6_555 0.943 no
C1 . H11 . 0.943 no
C1 . H12 . 0.943 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 2_666 Pt2 . Cl1 3_655 90.00 yes
Cl1 2_666 Pt2 . Cl1 4_566 90.00 yes
Cl1 3_655 Pt2 . Cl1 4_566 180.00 yes
Cl1 2_666 Pt2 . Cl1 . 180.00 yes
Cl1 3_655 Pt2 . Cl1 . 90.000(8) yes
Cl1 4_566 Pt2 . Cl1 . 90.00 yes
N1 3_655 Pt1 . N1 4_565 179.99 yes
N1 3_655 Pt1 . N1 2_665 90.000(8) yes
N1 4_565 Pt1 . N1 2_665 90.00 yes
N1 3_655 Pt1 . N1 . 90.00 yes
N1 4_565 Pt1 . N1 . 90.000(8) yes
N1 2_665 Pt1 . N1 . 179.99 yes
H13 6_555 N1 . Pt1 . 105.8 no
H13 6_555 N1 . C1 . 106.2 no
Pt1 . N1 . C1 . 122.9(9) yes
H13 6_555 N1 . H13 . 109.5 no
Pt1 . N1 . H13 . 105.8 no
C1 . N1 . H13 . 106.2 no
N1 . C1 . H12 6_555 109.8 no
N1 . C1 . H11 . 108.9 no
H12 6_555 C1 . H11 . 109.5 no
N1 . C1 . H12 . 109.8 no
H12 6_555 C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 10 2 x .
0 10 0 x .
