# 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_PtBQD_ambient
_database_code_depnum_ccdc_archive 'CCDC 1971034'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_audit_creation_date             2019-11-29
_audit_creation_method           CRYSTALS_ver_14.61_build_6999

_oxford_structure_analysis_title 'steve in Ibam'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

#end of refcif 
_cell_length_a                   9.7525(3)
_cell_length_b                   20.6661(6)
_cell_length_c                   6.3580(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1281.43(7)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a m '
_symmetry_space_group_name_Hall  '-I 2 2c '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1,y+1,z+1/2
x+1,-y+1,-z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
x+1,-y+1,z+1/2
-x+1,y+1,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+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 0.0033 0.0016 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 0.0061 0.0033 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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 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            4

# Given Formula = C12 H12 N4 O4 Pt1 
# Dc =      2.44 Fooo =    888.00 Mu =    109.73 M =    471.34
# Found Formula = C12 H10 N4 O4 Pt1 
# Dc =      2.43 FOOO =    880.00 Mu =    109.73 M =    469.33

_chemical_formula_sum            'C12 H10 N4 O4 Pt1'
_chemical_formula_moiety         'C12 H10 N4 O4 Pt1'
_chemical_compound_source        .
_chemical_formula_weight         469.33


_cell_measurement_reflns_used    1602
_cell_measurement_theta_min      2
_cell_measurement_theta_max      21
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.005
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    2.433
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    10.973

# Sheldrick geometric approximatio 0.90 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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            6574
_diffrn_reflns_av_unetI/netI     0.098
_reflns_number_total             728
_diffrn_reflns_av_R_equivalents  0.071
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 728 
# Theoretical number of reflections is about 1326 


_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         26.483
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        26.483
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              7

_oxford_diffrn_Wilson_B_factor   2.14
_oxford_diffrn_Wilson_scale      488.87

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

_refine_diff_density_min         -1.88
_refine_diff_density_max         1.98


# 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     10
_refine_ls_number_parameters     71
_refine_ls_number_reflns         724
_oxford_refine_ls_R_factor_ref   0.0516
_refine_ls_wR_factor_ref         0.0788
_refine_ls_goodness_of_fit_ref   0.6939
_refine_ls_shift/su_max          0.0000485
_refine_ls_shift/su_mean         0.0000072


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        724
_refine_ls_R_factor_all          0.0516
_refine_ls_wR_factor_all         0.0788

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                479
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_gt          0.0492


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept pure Unit Weights for F-squared refinements 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;

# 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 0.0298 1.0000 Uani S T . . . .
N2 N 0.4862(15) 0.5959(5) 0.5000 0.0365 1.0000 Uani S T . . . .
O3 O 0.5977(12) 0.6327(5) 0.5000 0.0527 1.0000 Uani S T . . . .
C4 C 0.3602(17) 0.6203(7) 0.5000 0.0367 1.0000 Uani S T . . . .
C5 C 0.2548(16) 0.5718(7) 0.5000 0.0434 1.0000 Uani S T . . . .
N6 N 0.2976(11) 0.5108(6) 0.5000 0.0375 1.0000 Uani DS T . . . .
O7 O 0.2090(11) 0.4614(5) 0.5000 0.0543 1.0000 Uani DS T . . . .
C8 C 0.1133(17) 0.5918(9) 0.5000 0.0610 1.0000 Uani S T . . . .
C9 C 0.088(2) 0.6558(10) 0.5000 0.0810 1.0000 Uani S T . . . .
C10 C 0.194(2) 0.7033(7) 0.5000 0.0633 1.0000 Uani S T . . . .
C1 C 0.3256(17) 0.6873(7) 0.5000 0.0543 1.0000 Uani S T . . . .
H81 H 0.0414 0.5617 0.5000 0.0730 1.0000 Uiso RS . . . . .
H91 H -0.0018 0.6704 0.5000 0.0970 1.0000 Uiso RS . . . . .
H101 H 0.1707 0.7471 0.5000 0.0801 1.0000 Uiso RS . . . . .
H11 H 0.3945 0.7187 0.5000 0.0660 1.0000 Uiso RS . . . . .
H71 H 0.258(2) 0.4293(10) 0.5000 0.0581 1.0000 Uiso DS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.16123(14)
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 . N2 2_666 1.987(10) yes
Pt1 . N6 2_666 1.987(11) yes
Pt1 . N2 . 1.987(10) yes
Pt1 . N6 . 1.987(11) yes
N2 . O3 . 1.327(17) yes
N2 . C4 . 1.33(2) yes
C4 . C5 . 1.44(2) yes
C4 . C1 . 1.426(19) yes
C5 . N6 . 1.328(18) yes
C5 . C8 . 1.44(2) yes
N6 . O7 . 1.336(14) yes
O7 . H71 . 0.82(2) no
C8 . C9 . 1.35(3) yes
C8 . H81 . 0.938 no
C9 . C10 . 1.42(3) yes
C9 . H91 . 0.928 no
C10 . C1 . 1.33(2) yes
C10 . H101 . 0.933 no
C1 . H11 . 0.935 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
N2 2_666 Pt1 . N6 2_666 79.7(5) yes
N2 2_666 Pt1 . N2 . 179.99 yes
N6 2_666 Pt1 . N2 . 100.3(5) yes
N2 2_666 Pt1 . N6 . 100.3(5) yes
N6 2_666 Pt1 . N6 . 179.99 yes
N2 . Pt1 . N6 . 79.7(5) yes
Pt1 . N2 . O3 . 121.1(10) yes
Pt1 . N2 . C4 . 116.1(10) yes
O3 . N2 . C4 . 122.8(11) yes
N2 . C4 . C5 . 113.5(12) yes
N2 . C4 . C1 . 125.9(14) yes
C5 . C4 . C1 . 120.6(14) yes
C4 . C5 . N6 . 115.9(13) yes
C4 . C5 . C8 . 119.1(14) yes
N6 . C5 . C8 . 125.0(15) yes
C5 . N6 . Pt1 . 114.7(10) yes
C5 . N6 . O7 . 121.4(12) yes
Pt1 . N6 . O7 . 123.8(9) yes
N6 . O7 . H71 . 104.1(10) no
C5 . C8 . C9 . 117.2(17) yes
C5 . C8 . H81 . 121.7 no
C9 . C8 . H81 . 121.1 no
C8 . C9 . C10 . 123.2(18) yes
C8 . C9 . H91 . 119.5 no
C10 . C9 . H91 . 117.3 no
C9 . C10 . C1 . 121.9(15) yes
C9 . C10 . H101 . 119.9 no
C1 . C10 . H101 . 118.2 no
C4 . C1 . C10 . 118.1(15) yes
C4 . C1 . H11 . 120.3 no
C10 . C1 . H11 . 121.6 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_PtBQD_016
_database_code_depnum_ccdc_archive 'CCDC 1971036'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-04
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'final in Ibam'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#end of refcif 
_cell_length_a                   9.7361(8)
_cell_length_b                   20.626(13)
_cell_length_c                   6.3029(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1265.7(8)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a m '
_symmetry_space_group_name_Hall  '-I 2 2c '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1,y+1,z+1/2
x+1,-y+1,-z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
x+1,-y+1,z+1/2
-x+1,y+1,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+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 0.0000 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'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4356 4.5219 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            4

# Given Formula = C24 H16 N8 O8 Pt2 
# Dc =      4.90 Fooo =   1744.00 Mu =    222.17 M =    934.62
# Found Formula = C12 H10 N4 O4 Pt1 
# Dc =      2.46 FOOO =    880.00 Mu =    111.09 M =    469.33

_chemical_formula_sum            'C12 H10 N4 O4 Pt1'
_chemical_formula_moiety         'C12 H10 N4 O4 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         469.33


_cell_measurement_reflns_used    752
_cell_measurement_theta_min      3
_cell_measurement_theta_max      18
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    2.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    11.109

# Sheldrick geometric approximatio 0.89 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_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         160000
_diffrn_reflns_number            1063
_reflns_number_total             195
_diffrn_reflns_av_R_equivalents  0.066
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 195 
# Theoretical number of reflections is about 1287 


_diffrn_reflns_theta_min         2.861
_diffrn_reflns_theta_max         17.646
_diffrn_measured_fraction_theta_max 0.274

_diffrn_reflns_theta_full        13.234
_diffrn_measured_fraction_theta_full 0.298


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_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         -0.76
_refine_diff_density_max         0.90


# 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     102
_refine_ls_number_parameters     70
_refine_ls_number_reflns         195
_oxford_refine_ls_R_factor_ref   0.0348
_refine_ls_wR_factor_ref         0.0872
_refine_ls_goodness_of_fit_ref   1.0603
_refine_ls_shift/su_max          0.0000246
_refine_ls_shift/su_mean         0.0000053


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        195
_refine_ls_R_factor_all          0.0348
_refine_ls_wR_factor_all         0.0872

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                195
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_gt          0.0872


_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) + ( 0.10P)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 0.0409 1.0000 Uani S TU . . . .
N2 N 0.4878(13) 0.5946(11) 0.5000 0.0412 1.0000 Uani DS TU . . . .
O3 O 0.5988(15) 0.6318(15) 0.5000 0.0685 1.0000 Uani DS TU . . . .
C4 C 0.3611(12) 0.6190(11) 0.5000 0.0454 1.0000 Uani DS TU . . . .
C5 C 0.2552(10) 0.5704(11) 0.5000 0.0425 1.0000 Uani DS TU . . . .
N6 N 0.2976(11) 0.5092(11) 0.5000 0.0448 1.0000 Uani DS TU . . . .
O7 O 0.2081(16) 0.4600(11) 0.5000 0.0545 1.0000 Uani DS TU . . . .
C8 C 0.1133(12) 0.5908(13) 0.5000 0.0565 1.0000 Uani DS TU . . . .
C9 C 0.0884(15) 0.6549(14) 0.5000 0.0692 1.0000 Uani DS TU . . . .
C10 C 0.195(2) 0.7023(12) 0.5000 0.0730 1.0000 Uani DS TU . . . .
C1 C 0.3269(17) 0.6863(11) 0.5000 0.0645 1.0000 Uani DS TU . . . .
H71 H 0.2568 0.4275 0.5000 0.0581 1.0000 Uiso RS . . . . .
H81 H 0.0405 0.5601 0.5000 0.0692 1.0000 Uiso RS . . . . .
H91 H -0.0043 0.6693 0.5000 0.0844 1.0000 Uiso RS . . . . .
H101 H 0.1701 0.7469 0.5000 0.0891 1.0000 Uiso RS . . . . .
H11 H 0.3965 0.7186 0.5000 0.0785 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.05367(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
Pt1 . N6 2_666 1.980(11) yes
Pt1 . N2 2_666 1.95(2) yes
Pt1 . N2 . 1.95(2) yes
Pt1 . N6 . 1.980(11) yes
N2 . O3 . 1.325(7) yes
N2 . C4 . 1.333(7) yes
C4 . C5 . 1.438(7) yes
C4 . C1 . 1.426(7) yes
C5 . N6 . 1.329(8) yes
C5 . C8 . 1.444(7) yes
N6 . O7 . 1.338(7) yes
O7 . H71 . 0.820 no
C8 . C9 . 1.346(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.422(7) yes
C9 . H91 . 0.950 no
C10 . C1 . 1.331(7) yes
C10 . H101 . 0.950 no
C1 . H11 . 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
N6 2_666 Pt1 . N2 2_666 81.0(8) yes
N6 2_666 Pt1 . N2 . 99.0(8) yes
N2 2_666 Pt1 . N2 . 179.99 yes
N6 2_666 Pt1 . N6 . 179.99 yes
N2 2_666 Pt1 . N6 . 99.0(8) yes
N2 . Pt1 . N6 . 81.0(8) yes
Pt1 . N2 . O3 . 121.9(11) yes
Pt1 . N2 . C4 . 115.7(8) yes
O3 . N2 . C4 . 122.4(7) yes
N2 . C4 . C5 . 113.6(6) yes
N2 . C4 . C1 . 125.7(6) yes
C5 . C4 . C1 . 120.7(5) yes
C4 . C5 . N6 . 116.1(5) yes
C4 . C5 . C8 . 118.9(5) yes
N6 . C5 . C8 . 125.0(5) yes
C5 . N6 . Pt1 . 113.6(9) yes
C5 . N6 . O7 . 121.2(7) yes
Pt1 . N6 . O7 . 125.2(11) yes
N6 . O7 . H71 . 104.0 no
C5 . C8 . C9 . 117.2(5) yes
C5 . C8 . H81 . 121.4 no
C9 . C8 . H81 . 121.4 no
C8 . C9 . C10 . 123.1(6) yes
C8 . C9 . H91 . 118.5 no
C10 . C9 . H91 . 118.5 no
C9 . C10 . C1 . 122.2(6) yes
C9 . C10 . H101 . 118.9 no
C1 . C10 . H101 . 118.9 no
C4 . C1 . C10 . 117.9(5) yes
C4 . C1 . H11 . 121.1 no
C10 . C1 . H11 . 121.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O7 . H71 . N2 2_666 136 0.82 2.53 3.167(18) yes
O7 . H71 . O3 2_666 166 0.82 1.86 2.667(18) yes
C8 . H81 . O7 2_566 148 0.95 2.46 3.299(18) yes
C10 . H101 . O3 6_466 179 0.95 2.60 3.547(18) yes


# 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_PtBQD_058
_database_code_depnum_ccdc_archive 'CCDC 1971038'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-04
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'final in Ibam'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#end of refcif 
_cell_length_a                   9.6689(7)
_cell_length_b                   20.509(11)
_cell_length_c                   6.1816(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1225.8(7)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a m '
_symmetry_space_group_name_Hall  '-I 2 2c '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1,y+1,z+1/2
x+1,-y+1,-z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
x+1,-y+1,z+1/2
-x+1,y+1,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+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 0.0000 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'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4356 4.5219 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            4

# Given Formula = C24 H16 N8 O8 Pt2 
# Dc =      5.06 Fooo =   1744.00 Mu =    229.41 M =    934.62
# Found Formula = C12 H10 N4 O4 Pt1 
# Dc =      2.54 FOOO =    880.00 Mu =    114.71 M =    469.33

_chemical_formula_sum            'C12 H10 N4 O4 Pt1'
_chemical_formula_moiety         'C12 H10 N4 O4 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         469.33


_cell_measurement_reflns_used    813
_cell_measurement_theta_min      3
_cell_measurement_theta_max      18
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    2.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    11.471

# Sheldrick geometric approximatio 0.89 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_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         580000
_diffrn_reflns_number            1171
_reflns_number_total             189
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 189 
# Theoretical number of reflections is about 1238 


_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         17.605
_diffrn_measured_fraction_theta_max 0.276

_diffrn_reflns_theta_full        13.556
_diffrn_measured_fraction_theta_full 0.293


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_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         -0.50
_refine_diff_density_max         0.44


# 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     102
_refine_ls_number_parameters     70
_refine_ls_number_reflns         188
_oxford_refine_ls_R_factor_ref   0.0198
_refine_ls_wR_factor_ref         0.0510
_refine_ls_goodness_of_fit_ref   0.9958
_refine_ls_shift/su_max          0.0000336
_refine_ls_shift/su_mean         0.0000076


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        188
_refine_ls_R_factor_all          0.0198
_refine_ls_wR_factor_all         0.0510

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                188
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_gt          0.0510


_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 + 6.14P] 
 ,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 0.0321 1.0000 Uani S TU . . . .
N2 N 0.4865(11) 0.5952(7) 0.5000 0.0329 1.0000 Uani DS TU . . . .
O3 O 0.6004(11) 0.6316(10) 0.5000 0.0530 1.0000 Uani DS TU . . . .
C4 C 0.3590(9) 0.6199(7) 0.5000 0.0383 1.0000 Uani DS TU . . . .
C5 C 0.2530(8) 0.5709(8) 0.5000 0.0412 1.0000 Uani DS TU . . . .
N6 N 0.2965(7) 0.5095(8) 0.5000 0.0361 1.0000 Uani DS TU . . . .
O7 O 0.2060(10) 0.4603(8) 0.5000 0.0447 1.0000 Uani DS TU . . . .
C8 C 0.1097(9) 0.5908(9) 0.5000 0.0546 1.0000 Uani DS TU . . . .
C9 C 0.0843(10) 0.6552(10) 0.5000 0.0613 1.0000 Uani DS TU . . . .
C10 C 0.1904(13) 0.7032(9) 0.5000 0.0639 1.0000 Uani DS TU . . . .
C1 C 0.3240(11) 0.6875(8) 0.5000 0.0550 1.0000 Uani DS TU . . . .
H71 H 0.2555 0.4278 0.5000 0.0581 1.0000 Uiso RS . . . . .
H81 H 0.0366 0.5599 0.5000 0.0732 1.0000 Uiso RS . . . . .
H91 H -0.0092 0.6695 0.5000 0.0972 1.0000 Uiso RS . . . . .
H101 H 0.1655 0.7480 0.5000 0.0759 1.0000 Uiso RS . . . . .
H11 H 0.3939 0.7200 0.5000 0.0651 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1587(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 . N6 2_666 1.977(7) yes
Pt1 . N2 2_666 1.956(14) yes
Pt1 . N2 . 1.956(14) yes
Pt1 . N6 . 1.977(7) yes
N2 . O3 . 1.331(7) yes
N2 . C4 . 1.333(7) yes
C4 . C5 . 1.436(7) yes
C4 . C1 . 1.426(7) yes
C5 . N6 . 1.327(7) yes
C5 . C8 . 1.444(7) yes
N6 . O7 . 1.336(7) yes
O7 . H71 . 0.820 no
C8 . C9 . 1.344(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.421(7) yes
C9 . H91 . 0.950 no
C10 . C1 . 1.332(7) yes
C10 . H101 . 0.950 no
C1 . H11 . 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
N6 2_666 Pt1 . N2 2_666 80.5(6) yes
N6 2_666 Pt1 . N2 . 99.5(6) yes
N2 2_666 Pt1 . N2 . 179.99 yes
N6 2_666 Pt1 . N6 . 179.99 yes
N2 2_666 Pt1 . N6 . 99.5(6) yes
N2 . Pt1 . N6 . 80.5(6) yes
Pt1 . N2 . O3 . 120.3(9) yes
Pt1 . N2 . C4 . 116.2(7) yes
O3 . N2 . C4 . 123.5(7) yes
N2 . C4 . C5 . 113.2(5) yes
N2 . C4 . C1 . 126.1(5) yes
C5 . C4 . C1 . 120.7(4) yes
C4 . C5 . N6 . 116.0(5) yes
C4 . C5 . C8 . 119.1(5) yes
N6 . C5 . C8 . 124.9(5) yes
C5 . N6 . Pt1 . 114.1(6) yes
C5 . N6 . O7 . 120.6(6) yes
Pt1 . N6 . O7 . 125.3(8) yes
N6 . O7 . H71 . 103.3 no
C5 . C8 . C9 . 117.0(5) yes
C5 . C8 . H81 . 121.6 no
C9 . C8 . H81 . 121.3 no
C8 . C9 . C10 . 123.2(5) yes
C8 . C9 . H91 . 118.5 no
C10 . C9 . H91 . 118.3 no
C9 . C10 . C1 . 122.3(5) yes
C9 . C10 . H101 . 119.1 no
C1 . C10 . H101 . 118.6 no
C4 . C1 . C10 . 117.7(5) yes
C4 . C1 . H11 . 120.9 no
C10 . C1 . H11 . 121.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O7 . H71 . N2 2_666 136 0.82 2.54 3.184(13) yes
O7 . H71 . O3 2_666 167 0.82 1.85 2.656(13) yes
C8 . H81 . O7 2_566 148 0.95 2.38 3.228(13) yes
C10 . H101 . O3 6_466 180 0.95 2.55 3.499(13) yes


# 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_PtBQD_011
_database_code_depnum_ccdc_archive 'CCDC 1971035'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-04
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'PtBQD03_NEW in Ibam'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#end of refcif 
_cell_length_a                   9.7551(8)
_cell_length_b                   20.661(14)
_cell_length_c                   6.3340(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1276.6(9)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a m '
_symmetry_space_group_name_Hall  '-I 2 2c '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1,y+1,z+1/2
x+1,-y+1,-z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
x+1,-y+1,z+1/2
-x+1,y+1,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+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'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4356 4.5220 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            4

# Given Formula = C24 H16 N8 O8 Pt2 
# Dc =      4.86 Fooo =   1744.00 Mu =     82.11 M =    934.62
# Found Formula = C12 H10 N4 O4 Pt1 
# Dc =      2.44 FOOO =    880.00 Mu =     41.06 M =    469.33

_chemical_formula_sum            'C12 H10 N4 O4 Pt1'
_chemical_formula_moiety         'C12 H10 N4 O4 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         469.33


_cell_measurement_reflns_used    736
_cell_measurement_theta_min      3
_cell_measurement_theta_max      18
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    4.106

# Sheldrick geometric approximatio 0.96 0.96 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_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         110000
_diffrn_reflns_number            1071
_reflns_number_total             199
_diffrn_reflns_av_R_equivalents  0.080
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 199 
# Theoretical number of reflections is about 4056 


_diffrn_reflns_theta_min         2.855
_diffrn_reflns_theta_max         17.635
_diffrn_measured_fraction_theta_max 0.278

_diffrn_reflns_theta_full        13.226
_diffrn_measured_fraction_theta_full 0.304


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_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         -0.95
_refine_diff_density_max         1.10


# 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>-10.0\s(I)
_refine_ls_number_restraints     102
_refine_ls_number_parameters     66
_refine_ls_number_reflns         199
_oxford_refine_ls_R_factor_ref   0.0351
_refine_ls_wR_factor_ref         0.0834
_refine_ls_goodness_of_fit_ref   1.1660
_refine_ls_shift/su_max          0.0000289
_refine_ls_shift/su_mean         0.0000043


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        199
_refine_ls_R_factor_all          0.0351
_refine_ls_wR_factor_all         0.0834

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                199
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_gt          0.0834


_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 + 0.00P] 
 ,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 0.0390 1.0000 Uani . U . . . .
N2 N 0.4865(12) 0.5966(9) 0.5000 0.0389 1.0000 Uani DS TU . . . .
O3 O 0.5962(13) 0.6344(12) 0.5000 0.0521 1.0000 Uani DS TU . . . .
C4 C 0.3594(10) 0.6202(9) 0.5000 0.0488 1.0000 Uani DS TU . . . .
C5 C 0.2546(10) 0.5711(10) 0.5000 0.0462 1.0000 Uani DS TU . . . .
N6 N 0.2979(10) 0.5102(10) 0.5000 0.0449 1.0000 Uani DS TU . . . .
O7 O 0.2092(14) 0.4609(10) 0.5000 0.0521 1.0000 Uani DS TU . . . .
C8 C 0.1126(11) 0.5908(12) 0.5000 0.0633 1.0000 Uani DS TU . . . .
C9 C 0.0864(13) 0.6548(13) 0.5000 0.0747 1.0000 Uani DS TU . . . .
C10 C 0.1913(17) 0.7026(11) 0.5000 0.0697 1.0000 Uani DS TU . . . .
C1 C 0.3237(15) 0.6871(10) 0.5000 0.0644 1.0000 Uani DS TU . . . .
H81 H 0.0406 0.5598 0.5000 0.0661 1.0000 Uiso RS . . . . .
H91 H -0.0065 0.6686 0.5000 0.0759 1.0000 Uiso RS . . . . .
H101 H 0.1660 0.7470 0.5000 0.0755 1.0000 Uiso RS . . . . .
H11 H 0.3924 0.7197 0.5000 0.0735 1.0000 Uiso RS . . . . .
H71 H 0.2585 0.4288 0.5000 0.0637 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15987(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 . N2 2_666 2.000(18) yes
Pt1 . N6 2_666 1.983(11) yes
Pt1 . N2 . 2.000(18) yes
Pt1 . N6 . 1.983(11) yes
N2 . O3 . 1.326(7) yes
N2 . C4 . 1.332(7) yes
C4 . C5 . 1.439(7) yes
C4 . C1 . 1.426(8) yes
C5 . N6 . 1.328(8) yes
C5 . C8 . 1.443(7) yes
N6 . O7 . 1.336(7) yes
O7 . H71 . 0.820 no
C8 . C9 . 1.348(8) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.422(7) yes
C9 . H91 . 0.950 no
C10 . C1 . 1.330(7) yes
C10 . H101 . 0.950 no
C1 . H11 . 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
N2 2_666 Pt1 . N6 2_666 80.1(8) yes
N2 2_666 Pt1 . N2 . 179.99 yes
N6 2_666 Pt1 . N2 . 99.9(8) yes
N2 2_666 Pt1 . N6 . 99.9(8) yes
N6 2_666 Pt1 . N6 . 179.99 yes
N2 . Pt1 . N6 . 80.1(8) yes
Pt1 . N2 . O3 . 122.4(10) yes
Pt1 . N2 . C4 . 115.3(8) yes
O3 . N2 . C4 . 122.4(7) yes
N2 . C4 . C5 . 113.8(6) yes
N2 . C4 . C1 . 125.6(6) yes
C5 . C4 . C1 . 120.6(5) yes
C4 . C5 . N6 . 116.2(5) yes
C4 . C5 . C8 . 118.9(5) yes
N6 . C5 . C8 . 124.8(5) yes
C5 . N6 . Pt1 . 114.6(8) yes
C5 . N6 . O7 . 121.1(7) yes
Pt1 . N6 . O7 . 124.2(10) yes
N6 . O7 . H71 . 103.7 no
C5 . C8 . C9 . 117.3(5) yes
C5 . C8 . H81 . 121.3 no
C9 . C8 . H81 . 121.4 no
C8 . C9 . C10 . 123.0(6) yes
C8 . C9 . H91 . 118.5 no
C10 . C9 . H91 . 118.5 no
C9 . C10 . C1 . 122.2(6) yes
C9 . C10 . H101 . 118.8 no
C1 . C10 . H101 . 119.0 no
C4 . C1 . C10 . 118.0(5) yes
C4 . C1 . H11 . 121.0 no
C10 . C1 . H11 . 121.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C8 . H81 . O7 2_566 148 0.95 2.47 3.316(16) yes
C10 . H101 . O3 6_466 180 0.95 2.54 3.493(16) yes
O7 . H71 . N2 2_666 138 0.82 2.54 3.198(16) yes
O7 . H71 . O3 2_666 169 0.82 1.93 2.736(16) yes


# 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_PtBQD_029
_database_code_depnum_ccdc_archive 'CCDC 1971037'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-04
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'final in Ibam'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#end of refcif 
_cell_length_a                   9.7115(8)
_cell_length_b                   20.570(13)
_cell_length_c                   6.2627(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1251.1(8)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a m '
_symmetry_space_group_name_Hall  '-I 2 2c '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1,y+1,z+1/2
x+1,-y+1,-z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
x+1,-y+1,z+1/2
-x+1,y+1,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+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 0.0000 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'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4356 4.5219 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            4

# Given Formula = C24 H16 N8 O8 Pt2 
# Dc =      4.96 Fooo =   1744.00 Mu =    224.78 M =    934.62
# Found Formula = C12 H10 N4 O4 Pt1 
# Dc =      2.49 FOOO =    880.00 Mu =    112.39 M =    469.33

_chemical_formula_sum            'C12 H10 N4 O4 Pt1'
_chemical_formula_moiety         'C12 H10 N4 O4 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         469.33


_cell_measurement_reflns_used    742
_cell_measurement_theta_min      3
_cell_measurement_theta_max      18
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    2.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    11.239

# Sheldrick geometric approximatio 0.89 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_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         290000
_diffrn_reflns_number            1043
_reflns_number_total             197
_diffrn_reflns_av_R_equivalents  0.059
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 197 
# Theoretical number of reflections is about 1268 


_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         17.625
_diffrn_measured_fraction_theta_max 0.279

_diffrn_reflns_theta_full        13.219
_diffrn_measured_fraction_theta_full 0.303


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

_oxford_diffrn_Wilson_B_factor   2.26
_oxford_diffrn_Wilson_scale      53.70

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

_refine_diff_density_min         -0.46
_refine_diff_density_max         0.68


# 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     102
_refine_ls_number_parameters     70
_refine_ls_number_reflns         196
_oxford_refine_ls_R_factor_ref   0.0266
_refine_ls_wR_factor_ref         0.0666
_refine_ls_goodness_of_fit_ref   0.9557
_refine_ls_shift/su_max          0.0109841
_refine_ls_shift/su_mean         0.0001617


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        196
_refine_ls_R_factor_all          0.0266
_refine_ls_wR_factor_all         0.0666

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                196
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_gt          0.0666


_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 + 0.94P] 
 ,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 0.0411 1.0000 Uani S TU . . . .
N2 N 0.4872(12) 0.5961(9) 0.5000 0.0519 1.0000 Uani DS TU . . . .
O3 O 0.5991(12) 0.6332(12) 0.5000 0.0539 1.0000 Uani DS TU . . . .
C4 C 0.3599(10) 0.6202(9) 0.5000 0.0540 1.0000 Uani DS TU . . . .
C5 C 0.2539(10) 0.5712(9) 0.5000 0.0498 1.0000 Uani DS TU . . . .
N6 N 0.2957(9) 0.5097(10) 0.5000 0.0512 1.0000 Uani DS TU . . . .
O7 O 0.2053(12) 0.4606(9) 0.5000 0.0623 1.0000 Uani DS TU . . . .
C8 C 0.1118(11) 0.5913(11) 0.5000 0.0629 1.0000 Uani DS TU . . . .
C9 C 0.0864(13) 0.6556(12) 0.5000 0.0808 1.0000 Uani DS TU . . . .
C10 C 0.1919(16) 0.7035(11) 0.5000 0.0816 1.0000 Uani DS TU . . . .
C1 C 0.3248(14) 0.6876(9) 0.5000 0.0741 1.0000 Uani DS TU . . . .
H71 H 0.2548 0.4283 0.5000 0.0581 1.0000 Uiso RS . . . . .
H81 H 0.0391 0.5604 0.5000 0.0769 1.0000 Uiso RS . . . . .
H91 H -0.0067 0.6697 0.5000 0.0984 1.0000 Uiso RS . . . . .
H101 H 0.1669 0.7481 0.5000 0.1000 1.0000 Uiso RS . . . . .
H11 H 0.3942 0.7201 0.5000 0.0898 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1656(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 . N6 2_666 1.994(10) yes
Pt1 . N2 2_666 1.980(18) yes
Pt1 . N2 . 1.980(18) yes
Pt1 . N6 . 1.994(10) yes
N2 . O3 . 1.329(7) yes
N2 . C4 . 1.333(7) yes
C4 . C5 . 1.441(7) yes
C4 . C1 . 1.427(7) yes
C5 . N6 . 1.329(7) yes
C5 . C8 . 1.440(7) yes
N6 . O7 . 1.339(7) yes
O7 . H71 . 0.820 no
C8 . C9 . 1.346(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.421(7) yes
C9 . H91 . 0.950 no
C10 . C1 . 1.331(7) yes
C10 . H101 . 0.950 no
C1 . H11 . 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
N6 2_666 Pt1 . N2 2_666 80.7(7) yes
N6 2_666 Pt1 . N2 . 99.3(7) yes
N2 2_666 Pt1 . N2 . 179.99 yes
N6 2_666 Pt1 . N6 . 179.99 yes
N2 2_666 Pt1 . N6 . 99.3(7) yes
N2 . Pt1 . N6 . 80.7(7) yes
Pt1 . N2 . O3 . 121.5(10) yes
Pt1 . N2 . C4 . 115.5(8) yes
O3 . N2 . C4 . 123.0(7) yes
N2 . C4 . C5 . 113.7(5) yes
N2 . C4 . C1 . 125.7(5) yes
C5 . C4 . C1 . 120.6(5) yes
C4 . C5 . N6 . 116.6(5) yes
C4 . C5 . C8 . 118.9(5) yes
N6 . C5 . C8 . 124.5(5) yes
C5 . N6 . Pt1 . 113.6(7) yes
C5 . N6 . O7 . 121.2(6) yes
Pt1 . N6 . O7 . 125.2(9) yes
N6 . O7 . H71 . 103.1 no
C5 . C8 . C9 . 117.2(5) yes
C5 . C8 . H81 . 121.4 no
C9 . C8 . H81 . 121.4 no
C8 . C9 . C10 . 123.3(6) yes
C8 . C9 . H91 . 118.4 no
C10 . C9 . H91 . 118.3 no
C9 . C10 . C1 . 122.0(6) yes
C9 . C10 . H101 . 119.0 no
C1 . C10 . H101 . 119.0 no
C4 . C1 . C10 . 118.0(5) yes
C4 . C1 . H11 . 121.0 no
C10 . C1 . H11 . 121.0 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_PtBQD_103
_database_code_depnum_ccdc_archive 'CCDC 1971039'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-06
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'final in Ibam'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#end of refcif 
_cell_length_a                   9.6376(8)
_cell_length_b                   20.354(14)
_cell_length_c                   6.0986(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1196.3(8)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a m '
_symmetry_space_group_name_Hall  '-I 2 2c '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1,y+1,z+1/2
x+1,-y+1,-z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
x+1,-y+1,z+1/2
-x+1,y+1,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+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 0.0000 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'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4356 4.5219 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            4

# Given Formula = C24 H16 N8 O8 Pt2 
# Dc =      5.19 Fooo =   1744.00 Mu =    235.06 M =    934.62
# Found Formula = C12 H10 N4 O4 Pt1 
# Dc =      2.61 FOOO =    880.00 Mu =    117.54 M =    469.33

_chemical_formula_sum            'C12 H10 N4 O4 Pt1'
_chemical_formula_moiety         'C12 H10 N4 O4 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         469.33


_cell_measurement_reflns_used    768
_cell_measurement_theta_min      2
_cell_measurement_theta_max      18
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    2.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    11.754

# Sheldrick geometric approximatio 0.89 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_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         1030000
_diffrn_reflns_number            1224
_reflns_number_total             195
_diffrn_reflns_av_R_equivalents  0.074
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 195 
# Theoretical number of reflections is about 1220 


_diffrn_reflns_theta_min         1.598
_diffrn_reflns_theta_max         17.664
_diffrn_measured_fraction_theta_max 0.287

_diffrn_reflns_theta_full        13.778
_diffrn_measured_fraction_theta_full 0.305


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_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         -0.82
_refine_diff_density_max         1.33


# 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     102
_refine_ls_number_parameters     70
_refine_ls_number_reflns         194
_oxford_refine_ls_R_factor_ref   0.0332
_refine_ls_wR_factor_ref         0.0828
_refine_ls_goodness_of_fit_ref   0.9058
_refine_ls_shift/su_max          0.0048736
_refine_ls_shift/su_mean         0.0011993


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        194
_refine_ls_R_factor_all          0.0332
_refine_ls_wR_factor_all         0.0828

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                194
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_gt          0.0828


_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 +46.08P] 
 ,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 0.0421 1.0000 Uani S TU . . . .
N2 N 0.4836(11) 0.6001(10) 0.5000 0.0540 1.0000 Uani DS TU . . . .
O3 O 0.5958(12) 0.6382(13) 0.5000 0.0529 1.0000 Uani DS TU . . . .
C4 C 0.3547(10) 0.6238(9) 0.5000 0.0482 1.0000 Uani DS TU . . . .
C5 C 0.2495(10) 0.5738(10) 0.5000 0.0487 1.0000 Uani DS TU . . . .
N6 N 0.2939(10) 0.5121(10) 0.5000 0.0422 1.0000 Uani DS TU . . . .
O7 O 0.2045(15) 0.4620(10) 0.5000 0.0518 1.0000 Uani DS TU . . . .
C8 C 0.1057(11) 0.5931(11) 0.5000 0.0608 1.0000 Uani DS TU . . . .
C9 C 0.0781(13) 0.6579(12) 0.5000 0.0698 1.0000 Uani DS TU . . . .
C10 C 0.1833(16) 0.7068(11) 0.5000 0.0595 1.0000 Uani DS TU . . . .
C1 C 0.3174(15) 0.6916(10) 0.5000 0.0625 1.0000 Uani DS TU . . . .
H71 H 0.2544 0.4293 0.5000 0.0581 1.0000 Uiso RS . . . . .
H81 H 0.0334 0.5614 0.5000 0.0740 1.0000 Uiso RS . . . . .
H91 H -0.0161 0.6716 0.5000 0.0849 1.0000 Uiso RS . . . . .
H101 H 0.1569 0.7518 0.5000 0.0727 1.0000 Uiso RS . . . . .
H11 H 0.3864 0.7249 0.5000 0.0760 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.05296(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 . N2 2_666 2.044(19) yes
Pt1 . N6 13_665 2.002(11) yes
Pt1 . N2 . 2.044(19) yes
Pt1 . N6 . 2.002(11) yes
N2 . O3 . 1.330(7) yes
N2 . C4 . 1.333(7) yes
C4 . C5 . 1.437(7) yes
C4 . C1 . 1.425(7) yes
C5 . N6 . 1.326(7) yes
C5 . C8 . 1.440(7) yes
N6 . O7 . 1.335(7) yes
O7 . H71 . 0.820 no
C8 . C9 . 1.346(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.420(7) yes
C9 . H91 . 0.950 no
C10 . C1 . 1.329(7) yes
C10 . H101 . 0.950 no
C1 . H11 . 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
N2 2_666 Pt1 . N6 13_665 78.5(7) yes
N2 2_666 Pt1 . N2 . 179.99 yes
N6 13_665 Pt1 . N2 . 101.5(7) yes
N2 2_666 Pt1 . N6 . 101.5(7) yes
N6 13_665 Pt1 . N6 . 179.99 yes
N2 . Pt1 . N6 . 78.5(7) yes
Pt1 . N2 . O3 . 121.2(10) yes
Pt1 . N2 . C4 . 115.7(7) yes
O3 . N2 . C4 . 123.1(7) yes
N2 . C4 . C5 . 113.6(5) yes
N2 . C4 . C1 . 125.8(5) yes
C5 . C4 . C1 . 120.6(5) yes
C4 . C5 . N6 . 116.3(5) yes
C4 . C5 . C8 . 119.0(5) yes
N6 . C5 . C8 . 124.7(5) yes
C5 . N6 . Pt1 . 115.9(8) yes
C5 . N6 . O7 . 121.0(7) yes
Pt1 . N6 . O7 . 123.1(10) yes
N6 . O7 . H71 . 104.0 no
C5 . C8 . C9 . 117.3(5) yes
C5 . C8 . H81 . 121.4 no
C9 . C8 . H81 . 121.4 no
C8 . C9 . C10 . 123.1(6) yes
C8 . C9 . H91 . 118.5 no
C10 . C9 . H91 . 118.5 no
C9 . C10 . C1 . 122.1(6) yes
C9 . C10 . H101 . 118.9 no
C1 . C10 . H101 . 119.0 no
C4 . C1 . C10 . 118.0(5) yes
C4 . C1 . H11 . 121.0 no
C10 . C1 . H11 . 121.0 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_PtBQD_147
_database_code_depnum_ccdc_archive 'CCDC 1971040'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'final in Ibam'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#end of refcif 
_cell_length_a                   9.6249(11)
_cell_length_b                   20.271(19)
_cell_length_c                   5.9805(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1166.8(11)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a m '
_symmetry_space_group_name_Hall  '-I 2 2c '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1,y+1,z+1/2
x+1,-y+1,-z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
x+1,-y+1,z+1/2
-x+1,y+1,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+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 0.0000 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'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4356 4.5219 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            4

# Given Formula = C24 H16 N8 O8 Pt2 
# Dc =      5.32 Fooo =   1744.00 Mu =    241.00 M =    934.62
# Found Formula = C12 H10 N4 O4 Pt1 
# Dc =      2.67 FOOO =    880.00 Mu =    120.51 M =    469.33

_chemical_formula_sum            'C12 H10 N4 O4 Pt1'
_chemical_formula_moiety         'C12 H10 N4 O4 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         469.33


_cell_measurement_reflns_used    669
_cell_measurement_theta_min      4
_cell_measurement_theta_max      18
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    2.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    12.051

# Sheldrick geometric approximatio 0.89 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_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         1470000
_diffrn_reflns_number            1199
_reflns_number_total             184
_diffrn_reflns_av_R_equivalents  0.065
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 184 
# Theoretical number of reflections is about 1187 


_diffrn_reflns_theta_min         1.601
_diffrn_reflns_theta_max         17.649
_diffrn_measured_fraction_theta_max 0.278

_diffrn_reflns_theta_full        13.943
_diffrn_measured_fraction_theta_full 0.292


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_reflns_limit_h_min              0
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_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         -1.28
_refine_diff_density_max         4.22


# 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     102
_refine_ls_number_parameters     70
_refine_ls_number_reflns         183
_oxford_refine_ls_R_factor_ref   0.0692
_refine_ls_wR_factor_ref         0.1547
_refine_ls_goodness_of_fit_ref   1.1468
_refine_ls_shift/su_max          0.0115251
_refine_ls_shift/su_mean         0.0002857


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        183
_refine_ls_R_factor_all          0.0692
_refine_ls_wR_factor_all         0.1547

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                183
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_gt          0.1547


_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) + ( 0.15P)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 0.0394 1.0000 Uani S TU . . . .
N2 N 0.4836(15) 0.5976(17) 0.5000 0.0487 1.0000 Uani DS TU . . . .
O3 O 0.5961(17) 0.636(2) 0.5000 0.0548 1.0000 Uani DS TU . . . .
C4 C 0.3551(14) 0.6219(16) 0.5000 0.0464 1.0000 Uani DS TU . . . .
C5 C 0.2498(14) 0.5717(16) 0.5000 0.0460 1.0000 Uani DS TU . . . .
N6 N 0.2945(16) 0.5097(16) 0.5000 0.0441 1.0000 Uani DS TU . . . .
O7 O 0.205(2) 0.4593(16) 0.5000 0.0473 1.0000 Uani DS TU . . . .
C8 C 0.1060(15) 0.5913(18) 0.5000 0.0559 1.0000 Uani DS TU . . . .
C9 C 0.0788(18) 0.6564(19) 0.5000 0.0635 1.0000 Uani DS TU . . . .
C10 C 0.184(2) 0.7055(17) 0.5000 0.0605 1.0000 Uani DS TU . . . .
C1 C 0.319(2) 0.6900(16) 0.5000 0.0569 1.0000 Uani DS TU . . . .
H71 H 0.2548 0.4265 0.5000 0.0581 1.0000 Uiso RS . . . . .
H81 H 0.0334 0.5596 0.5000 0.0670 1.0000 Uiso RS . . . . .
H91 H -0.0155 0.6703 0.5000 0.0760 1.0000 Uiso RS . . . . .
H101 H 0.1581 0.7506 0.5000 0.0726 1.0000 Uiso RS . . . . .
H11 H 0.3879 0.7234 0.5000 0.0681 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1759(8)
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 . Pt1 7_544 2.9902(5) yes
Pt1 . Pt1 7_545 2.9902(5) yes
Pt1 . N6 2_666 1.988(17) yes
Pt1 . N2 2_666 1.99(3) yes
Pt1 . N2 . 1.99(3) yes
Pt1 . N6 . 1.988(17) yes
N2 . O3 . 1.328(7) yes
N2 . C4 . 1.330(7) yes
C4 . C5 . 1.436(7) yes
C4 . C1 . 1.426(7) yes
C5 . N6 . 1.328(7) yes
C5 . C8 . 1.440(7) yes
N6 . O7 . 1.337(7) yes
O7 . H71 . 0.820 no
C8 . C9 . 1.346(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.421(7) yes
C9 . H91 . 0.950 no
C10 . C1 . 1.329(7) yes
C10 . H101 . 0.950 no
C1 . H11 . 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
Pt1 7_544 Pt1 . Pt1 7_545 180.00 yes
Pt1 7_544 Pt1 . N6 2_666 90.000(12) yes
Pt1 7_545 Pt1 . N6 2_666 90.000(12) yes
Pt1 7_544 Pt1 . N2 2_666 90.00(6) yes
Pt1 7_545 Pt1 . N2 2_666 90.00(6) yes
N6 2_666 Pt1 . N2 2_666 79.7(11) yes
Pt1 7_544 Pt1 . N2 . 90.00(6) yes
Pt1 7_545 Pt1 . N2 . 90.00(6) yes
N6 2_666 Pt1 . N2 . 100.3(11) yes
N2 2_666 Pt1 . N2 . 179.99 yes
Pt1 7_544 Pt1 . N6 . 90.000(12) yes
Pt1 7_545 Pt1 . N6 . 90.000(12) yes
N6 2_666 Pt1 . N6 . 179.99 yes
N2 2_666 Pt1 . N6 . 100.3(11) yes
N2 . Pt1 . N6 . 79.7(11) yes
Pt1 . N2 . O3 . 120.8(12) yes
Pt1 . N2 . C4 . 116.3(9) yes
O3 . N2 . C4 . 123.0(7) yes
N2 . C4 . C5 . 113.2(6) yes
N2 . C4 . C1 . 126.0(6) yes
C5 . C4 . C1 . 120.8(5) yes
C4 . C5 . N6 . 116.2(5) yes
C4 . C5 . C8 . 118.9(5) yes
N6 . C5 . C8 . 124.9(5) yes
C5 . N6 . Pt1 . 114.6(11) yes
C5 . N6 . O7 . 121.0(7) yes
Pt1 . N6 . O7 . 124.4(13) yes
N6 . O7 . H71 . 104.0 no
C5 . C8 . C9 . 117.2(5) yes
C5 . C8 . H81 . 121.4 no
C9 . C8 . H81 . 121.4 no
C8 . C9 . C10 . 123.2(5) yes
C8 . C9 . H91 . 118.4 no
C10 . C9 . H91 . 118.4 no
C9 . C10 . C1 . 122.0(5) yes
C9 . C10 . H101 . 119.0 no
C1 . C10 . H101 . 119.0 no
C4 . C1 . C10 . 117.9(5) yes
C4 . C1 . H11 . 121.1 no
C10 . C1 . H11 . 121.0 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_PtBQD_238
_database_code_depnum_ccdc_archive 'CCDC 1971042'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'final in Ibam'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#end of refcif 
_cell_length_a                   9.5805(9)
_cell_length_b                   20.129(16)
_cell_length_c                   5.8077(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1120.0(9)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a m '
_symmetry_space_group_name_Hall  '-I 2 2c '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1,y+1,z+1/2
x+1,-y+1,-z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
x+1,-y+1,z+1/2
-x+1,y+1,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+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 0.0000 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'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4356 4.5219 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            4

# Given Formula = C24 H16 N8 O8 Pt2 
# Dc =      5.54 Fooo =   1744.00 Mu =    251.08 M =    934.62
# Found Formula = C12 H10 N4 O4 Pt1 
# Dc =      2.78 FOOO =    880.00 Mu =    125.54 M =    469.33

_chemical_formula_sum            'C12 H10 N4 O4 Pt1'
_chemical_formula_moiety         'C12 H10 N4 O4 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         469.33


_cell_measurement_reflns_used    581
_cell_measurement_theta_min      2
_cell_measurement_theta_max      18
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    2.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    12.554

# Sheldrick geometric approximatio 0.88 0.88 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_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         2380000
_diffrn_reflns_number            1131
_reflns_number_total             180
_diffrn_reflns_av_R_equivalents  0.057
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 180 
# Theoretical number of reflections is about 1140 


_diffrn_reflns_theta_min         1.609
_diffrn_reflns_theta_max         17.652
_diffrn_measured_fraction_theta_max 0.282

_diffrn_reflns_theta_full        13.239
_diffrn_measured_fraction_theta_full 0.300


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              6

_oxford_diffrn_Wilson_B_factor   2.21
_oxford_diffrn_Wilson_scale      62.33

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

_refine_diff_density_min         -2.13
_refine_diff_density_max         5.01


# 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>-10.0\s(I)
_refine_ls_number_restraints     106
_refine_ls_number_parameters     70
_refine_ls_number_reflns         178
_oxford_refine_ls_R_factor_ref   0.0834
_refine_ls_wR_factor_ref         0.1883
_refine_ls_goodness_of_fit_ref   1.1635
_refine_ls_shift/su_max          0.0000224
_refine_ls_shift/su_mean         0.0000048


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        178
_refine_ls_R_factor_all          0.0834
_refine_ls_wR_factor_all         0.1883

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                178
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_gt          0.1883


_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: 
 228. -156. 205. 
;

# 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 0.0392 1.0000 Uani S TU . . . .
N2 N 0.4824(16) 0.5992(19) 0.5000 0.0361 1.0000 Uani DS TU . . . .
O3 O 0.5945(18) 0.638(2) 0.5000 0.0304 1.0000 Uani DS TU . . . .
C4 C 0.3533(15) 0.6232(18) 0.5000 0.0451 1.0000 Uani DS TU . . . .
C5 C 0.2485(15) 0.5723(19) 0.5000 0.0452 1.0000 Uani DS TU . . . .
N6 N 0.2953(17) 0.5101(19) 0.5000 0.0392 1.0000 Uani DS TU . . . .
O7 O 0.207(2) 0.4586(19) 0.5000 0.0536 1.0000 Uani DS TU . . . .
C8 C 0.1035(16) 0.591(2) 0.5000 0.0535 1.0000 Uani DS TU . . . .
C9 C 0.075(2) 0.657(2) 0.5000 0.0647 1.0000 Uani DS TU . . . .
C10 C 0.181(3) 0.707(2) 0.5000 0.0598 1.0000 Uani DS TU . . . .
C1 C 0.316(2) 0.6916(19) 0.5000 0.0544 1.0000 Uani DS TU . . . .
H71 H 0.2580 0.4258 0.5000 0.0790 1.0000 Uiso RS . . . . .
H81 H 0.0310 0.5592 0.5000 0.0633 1.0000 Uiso RS . . . . .
H91 H -0.0194 0.6706 0.5000 0.0759 1.0000 Uiso RS . . . . .
H101 H 0.1538 0.7521 0.5000 0.0710 1.0000 Uiso RS . . . . .
H11 H 0.3851 0.7254 0.5000 0.0653 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1605(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 . Pt1 7_544 2.9038(4) yes
Pt1 . Pt1 7_545 2.9038(4) yes
Pt1 . N2 2_666 2.00(4) yes
Pt1 . N6 2_666 1.972(18) yes
Pt1 . N2 . 2.00(4) yes
Pt1 . N6 . 1.972(18) yes
N2 . O3 . 1.326(7) yes
N2 . C4 . 1.328(7) yes
C4 . C5 . 1.434(7) yes
C4 . C1 . 1.424(7) yes
C5 . N6 . 1.329(7) yes
C5 . C8 . 1.441(7) yes
N6 . O7 . 1.336(7) yes
O7 . H71 . 0.820 no
C8 . C9 . 1.346(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.422(7) yes
C9 . H91 . 0.950 no
C10 . C1 . 1.328(7) yes
C10 . H101 . 0.950 no
C1 . H11 . 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
Pt1 7_544 Pt1 . Pt1 7_545 180.00 yes
Pt1 7_544 Pt1 . N2 2_666 90.00(5) yes
Pt1 7_545 Pt1 . N2 2_666 90.00(5) yes
Pt1 7_544 Pt1 . N6 2_666 90.000(10) yes
Pt1 7_545 Pt1 . N6 2_666 90.000(10) yes
N2 2_666 Pt1 . N6 2_666 79.2(12) yes
Pt1 7_544 Pt1 . N2 . 90.00(5) yes
Pt1 7_545 Pt1 . N2 . 90.00(5) yes
N2 2_666 Pt1 . N2 . 179.99 yes
N6 2_666 Pt1 . N2 . 100.8(12) yes
Pt1 7_544 Pt1 . N6 . 90.000(10) yes
Pt1 7_545 Pt1 . N6 . 90.000(10) yes
N2 2_666 Pt1 . N6 . 100.8(12) yes
N6 2_666 Pt1 . N6 . 179.99 yes
N2 . Pt1 . N6 . 79.2(12) yes
Pt1 . N2 . O3 . 121.1(11) yes
Pt1 . N2 . C4 . 116.1(9) yes
O3 . N2 . C4 . 122.8(7) yes
N2 . C4 . C5 . 113.1(5) yes
N2 . C4 . C1 . 125.9(5) yes
C5 . C4 . C1 . 121.0(5) yes
C4 . C5 . N6 . 115.8(5) yes
C4 . C5 . C8 . 118.9(5) yes
N6 . C5 . C8 . 125.2(5) yes
C5 . N6 . Pt1 . 115.7(13) yes
C5 . N6 . O7 . 121.1(7) yes
Pt1 . N6 . O7 . 123.2(14) yes
N6 . O7 . H71 . 104.5 no
C5 . C8 . C9 . 117.0(5) yes
C5 . C8 . H81 . 121.5 no
C9 . C8 . H81 . 121.5 no
C8 . C9 . C10 . 123.3(5) yes
C8 . C9 . H91 . 118.4 no
C10 . C9 . H91 . 118.4 no
C9 . C10 . C1 . 122.0(5) yes
C9 . C10 . H101 . 119.0 no
C1 . C10 . H101 . 119.0 no
C4 . C1 . C10 . 117.8(5) yes
C4 . C1 . H11 . 121.1 no
C10 . C1 . H11 . 121.1 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 .
# 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_PtBQD_198
_database_code_depnum_ccdc_archive 'CCDC 1971041'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'final in Ibam'
_chemical_name_systematic        ?
_chemical_melting_point          ?

#end of refcif 
_cell_length_a                   9.5883(9)
_cell_length_b                   20.186(15)
_cell_length_c                   5.8532(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1132.9(9)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a m '
_symmetry_space_group_name_Hall  '-I 2 2c '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
-x+1,y+1,z+1/2
x+1,-y+1,-z+1/2
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
x+1,-y+1,z+1/2
-x+1,y+1,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+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 0.0000 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'
O 0.0036 0.0026 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -0.4356 4.5219 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            4

# Given Formula = C24 H16 N8 O8 Pt2 
# Dc =      5.48 Fooo =   1744.00 Mu =    248.23 M =    934.62
# Found Formula = C12 H10 N4 O4 Pt1 
# Dc =      2.75 FOOO =    880.00 Mu =    124.12 M =    469.33

_chemical_formula_sum            'C12 H10 N4 O4 Pt1'
_chemical_formula_moiety         'C12 H10 N4 O4 Pt1'
_chemical_compound_source        ?
_chemical_formula_weight         469.33


_cell_measurement_reflns_used    611
_cell_measurement_theta_min      2
_cell_measurement_theta_max      18
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    2.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    12.412

# Sheldrick geometric approximatio 0.88 0.88 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           synchrotron
_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         1980000
_diffrn_reflns_number            1149
_reflns_number_total             182
_diffrn_reflns_av_R_equivalents  0.056
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 182 
# Theoretical number of reflections is about 1153 


_diffrn_reflns_theta_min         1.607
_diffrn_reflns_theta_max         17.652
_diffrn_measured_fraction_theta_max 0.282

_diffrn_reflns_theta_full        13.239
_diffrn_measured_fraction_theta_full 0.300


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_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         -1.97
_refine_diff_density_max         4.83


# 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     102
_refine_ls_number_parameters     70
_refine_ls_number_reflns         178
_oxford_refine_ls_R_factor_ref   0.0747
_refine_ls_wR_factor_ref         0.1705
_refine_ls_goodness_of_fit_ref   1.0492
_refine_ls_shift/su_max          0.0003782
_refine_ls_shift/su_mean         0.0001052


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        178
_refine_ls_R_factor_all          0.0747
_refine_ls_wR_factor_all         0.1705

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                178
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_gt          0.1705


_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 0.0371 1.0000 Uani S TU . . . .
C1 C 0.318(2) 0.6913(17) 0.5000 0.0481 1.0000 Uani DS TU . . . .
C4 C 0.3554(16) 0.6231(17) 0.5000 0.0467 1.0000 Uani DS TU . . . .
C5 C 0.2505(15) 0.5723(17) 0.5000 0.0481 1.0000 Uani DS TU . . . .
C8 C 0.1058(16) 0.5914(19) 0.5000 0.0487 1.0000 Uani DS TU . . . .
C9 C 0.077(2) 0.657(2) 0.5000 0.0519 1.0000 Uani DS TU . . . .
C10 C 0.183(3) 0.7063(18) 0.5000 0.0548 1.0000 Uani DS TU . . . .
N2 N 0.4847(17) 0.5992(18) 0.5000 0.0444 1.0000 Uani DS TU . . . .
N6 N 0.2963(17) 0.5102(17) 0.5000 0.0427 1.0000 Uani DS TU . . . .
O3 O 0.5971(19) 0.638(2) 0.5000 0.0466 1.0000 Uani DS TU . . . .
O7 O 0.207(2) 0.4592(17) 0.5000 0.0486 1.0000 Uani DS TU . . . .
H11 H 0.3867 0.7251 0.5000 0.0548 1.0000 Uiso RS . . . . .
H71 H 0.2580 0.4265 0.5000 0.0577 1.0000 Uiso RS . . . . .
H81 H 0.0333 0.5593 0.5000 0.0585 1.0000 Uiso RS . . . . .
H91 H -0.0175 0.6703 0.5000 0.0643 1.0000 Uiso RS . . . . .
H101 H 0.1556 0.7516 0.5000 0.0643 1.0000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1619(8)
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 . Pt1 7_544 2.9266(5) yes
Pt1 . Pt1 7_545 2.9266(5) yes
Pt1 . N2 2_666 2.01(4) yes
Pt1 . N6 2_666 1.964(17) yes
Pt1 . N2 . 2.01(4) yes
Pt1 . N6 . 1.964(17) yes
C1 . C4 . 1.425(7) yes
C1 . C10 . 1.329(7) yes
C1 . H11 . 0.950 no
C4 . C5 . 1.436(7) yes
C4 . N2 . 1.330(7) yes
C5 . C8 . 1.440(7) yes
C5 . N6 . 1.328(7) yes
C8 . C9 . 1.346(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.422(7) yes
C9 . H91 . 0.950 no
C10 . H101 . 0.950 no
N2 . O3 . 1.328(7) yes
N6 . O7 . 1.337(7) yes
O7 . H71 . 0.820 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
Pt1 7_544 Pt1 . Pt1 7_545 180.00 yes
Pt1 7_544 Pt1 . N2 2_666 90.00(4) yes
Pt1 7_545 Pt1 . N2 2_666 90.00(4) yes
Pt1 7_544 Pt1 . N6 2_666 90.000(11) yes
Pt1 7_545 Pt1 . N6 2_666 90.000(11) yes
N2 2_666 Pt1 . N6 2_666 79.8(11) yes
Pt1 7_544 Pt1 . N2 . 90.00(4) yes
Pt1 7_545 Pt1 . N2 . 90.00(4) yes
N2 2_666 Pt1 . N2 . 179.99 yes
N6 2_666 Pt1 . N2 . 100.2(11) yes
Pt1 7_544 Pt1 . N6 . 90.000(11) yes
Pt1 7_545 Pt1 . N6 . 90.000(11) yes
N2 2_666 Pt1 . N6 . 100.2(11) yes
N6 2_666 Pt1 . N6 . 179.99 yes
N2 . Pt1 . N6 . 79.8(11) yes
C4 . C1 . C10 . 117.9(5) yes
C4 . C1 . H11 . 121.0 no
C10 . C1 . H11 . 121.1 no
C1 . C4 . C5 . 120.8(5) yes
C1 . C4 . N2 . 126.0(5) yes
C5 . C4 . N2 . 113.3(6) yes
C4 . C5 . C8 . 118.9(5) yes
C4 . C5 . N6 . 116.2(5) yes
C8 . C5 . N6 . 124.9(5) yes
C5 . C8 . C9 . 117.2(5) yes
C5 . C8 . H81 . 121.4 no
C9 . C8 . H81 . 121.4 no
C8 . C9 . C10 . 123.1(5) yes
C8 . C9 . H91 . 118.5 no
C10 . C9 . H91 . 118.4 no
C9 . C10 . C1 . 122.1(5) yes
C9 . C10 . H101 . 119.0 no
C1 . C10 . H101 . 118.9 no
C4 . N2 . Pt1 . 115.4(9) yes
C4 . N2 . O3 . 123.0(7) yes
Pt1 . N2 . O3 . 121.6(12) yes
C5 . N6 . Pt1 . 115.3(12) yes
C5 . N6 . O7 . 121.0(7) yes
Pt1 . N6 . O7 . 123.7(14) yes
N6 . O7 . H71 . 104.0 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 .
3 1 2 x .
1 1 6 x .
# looking for ARCHIVE-HKL.CIF 

