# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_NiBr2_4-cypy_1
_database_code_depnum_ccdc_archive 'CCDC 1535269'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;


_chemical_name_mineral           ??
_cell_length_a                   9.48269(14)
_cell_length_b                   12.34678(29)
_cell_length_c                   3.689770(52)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.4227(69)
_cell_volume                     431.989(14)
_cell_formula_units_Z            2
_space_group                     P112/m
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -y, z'
'x, y, -z'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_adp_type

N1 N 0 -0.04511(28) 0.7509(12) 0 0.4683(56) 3.84(13) Biso
Ni2 Ni 0 -0.27549(23) 0.74852(22) 0 1 1.456(62) Biso
C3 C 0 0.02809(42) 0.65701(32) 0 0.4683(56) 3.84(13) Biso
C4 C 0 0.02129(42) 0.84768(32) 0 0.4683(56) 3.84(13) Biso
Br5 Br 0 -0.27744(33) 0.60466(22) -0.5 1 2.354(34) Biso
Br6 Br 0 -0.26664(37) 0.89330(21) 0.5 1 2.354(34) Biso
C7 C 0 0.17271(55) 0.66090(25) 0 0.4683(56) 3.84(13) Biso
H8 H 0 -0.0194(36) 0.5830(22) 0 0.4683(56) 4.60(16) Biso
H9 H 0 -0.0377(39) 0.9168(22) 0 0.4683(56) 4.60(16) Biso
C10 C 0 0.17013(55) 0.85455(26) 0 0.4683(56) 3.84(13) Biso
C11 C 0 0.24621(91) 0.75826(82) 0 0.4683(56) 3.84(13) Biso
H12 H 0 0.222(50) 0.5913(18) 0 0.4683(56) 4.60(16) Biso
H13 H 0 0.220(43) 0.9273(18) 0 0.4683(56) 4.60(16) Biso
C14 C 0 0.39591(36) 0.76010(97) 0 0.4683(56) 3.84(13) Biso
N15 N 0 0.51554(32) 0.76408(80) 0 0.4683(56) 3.84(13) Biso
N101 N 0 0.49413(54) 0.7509(12) 0 0.5317(56) 3.84(13) Biso
C103 C 0 0.42093(62) 0.65701(32) 0 0.5317(56) 3.84(13) Biso
C104 C 0 0.42773(62) 0.84768(32) 0 0.5317(56) 3.84(13) Biso
C107 C 0 0.27631(71) 0.66090(25) 0 0.5317(56) 3.84(13) Biso
H108 H 0 0.4685(36) 0.5830(22) 0 0.5317(56) 3.84(13) Biso
H109 H 0 0.4867(39) 0.9168(22) 0 0.5317(56) 3.84(13) Biso
C110 C 0 0.27889(71) 0.85455(26) 0 0.5317(56) 3.84(13) Biso
C111 C 0 0.2028(10) 0.75826(82) 0 0.5317(56) 3.84(13) Biso
H112 H 0 0.227(50) 0.5913(18) 0 0.5317(56) 3.84(13) Biso
H113 H 0 0.229(43) 0.9273(18) 0 0.5317(56) 3.84(13) Biso
C114 C 0 0.05311(58) 0.76010(97) 0 0.5317(56) 3.84(13) Biso
N115 N 0 -0.06652(55) 0.76408(80) 0 0.5317(56) 3.84(13) Biso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 N115 1.9895(57) . ?
Ni2 N1 2.1846(34) . ?
Ni2 Br5 2.5609(27) . ?
Ni2 Br6 2.5698(26) . ?
N1 C114 0.9375(64) . ?
N1 C4 1.3465(137) . ?
N1 C3 1.3556(134) . ?
C3 H8 1.0157(288) . ?
C3 C7 1.3719(66) . ?
C4 H9 1.0238(308) . ?
C4 N1 1.3465(137) . ?
C4 C10 1.4133(66) . ?
C7 H12 0.98(23) . ?
C7 C3 1.3719(66) . ?
C7 C11 1.3851(104) . ?
C10 H13 1.01(19) . ?
C10 C11 1.3952(105) . ?
C10 C4 1.4133(66) . ?
C11 C7 1.3851(104) . ?
C11 C10 1.3952(105) . ?
C11 C14 1.4196(93) . ?
C14 N15 1.1351(46) . ?
C14 C11 1.4196(93) . ?
N15 C14 1.1351(46) . ?
N101 C103 1.3468(137) . ?
N101 C104 1.3548(141) . ?
C103 H108 1.0220(291) . ?
C103 N101 1.3468(137) . ?
C103 C107 1.3726(89) . ?
C104 H109 1.0168(307) . ?
C104 N101 1.3548(141) . ?
C104 C110 1.4146(89) . ?
C107 H112 0.98(23) . ?
C107 C103 1.3726(89) . ?
C107 C111 1.3940(109) . ?
C110 H113 1.02(20) . ?
C110 C111 1.3861(109) . ?
C110 C104 1.4146(89) . ?
C111 C110 1.3861(109) . ?
C111 C114 1.4198(110) . ?
C114 N115 1.1358(76) . ?
C114 C111 1.4198(110) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N15 C14 C11 178.436(491) . . ?
N115 C114 C111 178.437(682) . . ?
N115 Ni2 Br5 93.960(1) . . ?
N115 Ni2 Br6 84.574(1) . . ?
N15 Ni2 N1 173.696(164) . . ?
N1 Ni2 N101 178.459(190) . . ?
N1 Ni2 Br5 90.655(5) . . ?
N1 Ni2 Br6 87.887(2) . . ?
Br5 Ni2 Br5 92.174(0) . . ?
Br6 Ni2 Br6 91.765(0) . . ?
C4 N1 C3 121.3(12) . . ?
N1 C3 C7 119.217(352) . . ?
N1 C4 C10 120.896(350) . . ?
C3 C7 C11 121.795(506) . . ?
C11 C10 C4 118.119(503) . . ?
C7 C11 C10 118.652(741) . . ?
C7 C11 C14 120.706(688) . . ?
C10 C11 C14 120.642(684) . . ?
C103 N101 C104 121.3(12) . . ?
N101 C103 C107 118.596(473) . . ?
N101 C104 C110 121.555(466) . . ?
C103 C107 C111 122.430(561) . . ?
C111 C110 C104 117.507(566) . . ?
C110 C111 C107 118.630(742) . . ?
C110 C111 C114 120.028(771) . . ?
C107 C111 C114 121.342(771) . . ?

_chemical_name_systematic        
; 
Dibromo(4-cyanopyridine)Nickel
;
_chemical_name_common            Dibromo(4-cyanopyridine)Nickel
_chemical_formula_iupac          'C6 H4 Br2 N2 Ni'
_chemical_formula_moiety         'C6 H4 Br2 N2 Ni'
_chemical_formula_structural     'C6 H4 Br2 N2 Ni'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C6 H4 Br2 N2 Ni'
_chemical_formula_weight         322.63
_chemical_melting_point          ?

_exptl_crystal_colour            'light yellow '

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'
Ni Ni 'International Tables Vol C Table 6.1.1.4'
Br Br 'International Tables Vol C Table 6.1.1.4'
N N 'International Tables Vol C Table 6.1.1.4'


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 1 2/m'
_symmetry_space_group_name_Hall  '-P 2'


_pd_spec_size_axial              12

_pd_spec_size_equat              0.7

_pd_spec_size_thick              0.7


# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
Specimen was sealed in a 0.7 mm diameter borosilicate glass capillary 
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  ?




# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_pd_char_atten_coef_mu_obs       ?
_exptl_crystal_density_diffrn    2.480

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_detector                 ?
_diffrn_detector_type            'lin psd'
_diffrn_radiation_source         'X-ray tube'
_exptl_crystal_F_000             ?

_pd_meas_scan_method             step


_diffrn_radiation_wavelength     1.540598
_diffrn_radiation_monochromator  'primary focussing, Ge 111'

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        ?
_pd_meas_2theta_range_min        5
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_inc        ?

_cell_measurement_temperature    298


#==============================================================================
# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.


_pd_proc_ls_profile_function     
;
modified spherical harmonics( LIT?!)
;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     '[110]'


_pd_proc_ls_prof_R_factor        0.03548
_pd_proc_ls_prof_wR_factor       0.04647
_pd_proc_ls_prof_wR_expected     0.02885
_refine_ls_R_I_factor            0.01.57



_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     91
_refine_ls_number_restraints     37
_refine_ls_number_constraints    2
_refine_ls_number_reflns         ?


_refine_ls_goodness_of_fit_all   1.628

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_inc        ?
_pd_proc_info_excluded_regions   none


# The following items are used to identify the programs used.

_computing_molecular_graphics    'MERCURY (Macrea et al.)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2004)'
_computing_data_reduction        'DASH (David et al., 2004)'
_computing_cell_refinement       'DASH (David  et al. , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
####################################################################### 
# 
# 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_NiBr2_4-cypy_2
_database_code_depnum_ccdc_archive 'CCDC 1535271'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;


_chemical_name_mineral           ??
_cell_length_a                   26.69813(38)
_cell_length_b                   7.29357(11)
_cell_length_c                   3.735946(42)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     727.481(17)
_cell_formula_units_Z            2
_space_group                     Pnnm
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, 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_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_adp_type

N1 N 0 0.068580(57) -0.15761(22) 0 1 1.93112 Biso
Ni2 Ni 0 0 0 0 1 0.23552 Biso
C3 C 0 0.112076(76) -0.06296(29) 0 1 1.93112 Biso
C4 C 0 0.067110(73) -0.34298(24) 0 1 1.93112 Biso
Br5 Br 0 -0.033803(38) -0.21214(10) 0.5 1 0.23552 Biso
C6 C 0 0.156432(75) -0.14723(26) 0 1 1.93112 Biso
H7 H 0 0.11165(54) 0.0695(21) 0 1 2.317344 Biso
H8 H 0 0.03443(59) -0.4149(18) 0 1 2.317344 Biso
C9 C 0 0.112396(78) -0.43570(27) 0 1 1.93112 Biso
C10 C 0 0.157691(73) -0.33804(27) 0 1 1.93112 Biso
H11 H 0 0.18708(57) -0.0711(19) 0 1 2.317344 Biso
H12 H 0 0.11268(57) -0.5699(20) 0 1 2.317344 Biso
C13 C 0 0.204340(79) -0.43994(30) 0 1 1.93112 Biso
N14 N 0 0.24009(10) -0.52387(48) 0 1 1.93112 Biso


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

N1 Ni2 2.1619(15) . ?
Ni2 Br5 2.5880(6) . ?
N1 C3 1.3510(26) . ?
N1 C4 1.3526(24) . ?
C3 H7 0.9662(155) . ?
C3 C6 1.3342(28) . ?
C4 H8 1.0180(152) . ?
C4 C9 1.3853(28) . ?
C6 H11 0.9889(149) . ?
C6 C10 1.3921(27) . ?
C9 H12 0.9788(147) . ?
C9 C10 1.4035(28) . ?
C10 C13 1.4503(29) . ?
C13 N14 1.1339(36) . ?





loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni2 Br5 88.707(2) . . ?
Br5 Ni2 Br5 180.000 . . ?
C3 N1 C4 122.393(167) . . ?
H7 C3 C6 118.104(904) . . ?
H7 C3 N1 120.056(907) . . ?
C6 C3 N1 121.840(186) . . ?
H8 C4 N1 122.677(773) . . ?
H8 C4 C9 119.766(900) . . ?
N1 C4 C9 117.557(166) . . ?
H11 C6 C3 118.409(901) . . ?
H11 C6 C10 122.777(831) . . ?
C3 C6 C10 118.814(185) . . ?
H12 C9 C4 119.663(890) . . ?
H12 C9 C10 120.055(889) . . ?
C4 C9 C10 120.282(187) . . ?
C6 C10 C9 119.115(179) . . ?
C6 C10 C13 122.210(182) . . ?
C9 C10 C13 118.675(180) . . ?
N14 C13 C10 178.152(252) . . ?


_chemical_name_systematic        
; 
Dibromo-bis(4-cyanopyridine)Nickel
;
_chemical_name_common            Dibromo-bis(4-cyanopyridine)Nickel
_chemical_formula_iupac          'C12 H8 Br2 N4 Ni'
_chemical_formula_moiety         'C12 H8 Br2 N4 Ni'
_chemical_formula_structural     'C12 H8 Br2 N4 Ni'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C12 H8 Br2 N4 Ni'
_chemical_formula_weight         426.71
_chemical_melting_point          ?

_exptl_crystal_colour            ' light green'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'
Ni Ni 'International Tables Vol C Table 6.1.1.4'
Br Br 'International Tables Vol C Table 6.1.1.4'
N N 'International Tables Vol C Table 6.1.1.4'


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P  n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'


_pd_spec_size_axial              12

_pd_spec_size_equat              0.7

_pd_spec_size_thick              0.7


# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
Specimen was sealed in a 0.7 mm diameter borosilicate glass capillary 
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  ?




# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_pd_char_atten_coef_mu_obs       ?
_exptl_crystal_density_diffrn    1.949

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_detector                 ?
_diffrn_detector_type            'lin psd'
_diffrn_radiation_source         'X-ray tube'
_exptl_crystal_F_000             ?

_pd_meas_scan_method             step


_diffrn_radiation_wavelength     1.540598
_diffrn_radiation_monochromator  'primary focussing, Ge 111'

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        ?
_pd_meas_2theta_range_min        3
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_inc        ?

_cell_measurement_temperature    298


#==============================================================================
# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.


_pd_proc_ls_profile_function     
;
modified spherical harmonics( LIT?!)
;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     '[200]'


_pd_proc_ls_prof_R_factor        0.03499
_pd_proc_ls_prof_wR_factor       0.04603
_pd_proc_ls_prof_wR_expected     0.03109
_refine_ls_R_I_factor            0.01613



_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     71
_refine_ls_number_restraints     33
_refine_ls_number_constraints    1
_refine_ls_number_reflns         ?


_refine_ls_goodness_of_fit_all   1.481

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        3
_pd_proc_2theta_range_max        100
_pd_proc_2theta_range_inc        ?
_pd_proc_info_excluded_regions   '21.7-22.0;  31.0-31.3'


# The following items are used to identify the programs used.

_computing_molecular_graphics    'MERCURY (Macrea et al.)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2004)'
_computing_data_reduction        'DASH (David et al., 2004)'
_computing_cell_refinement       'DASH (David  et al. , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
####################################################################### 
# 
# 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_NiCl2_4-cypy_1
_database_code_depnum_ccdc_archive 'CCDC 1535274'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT112_NiCl2_4-cypy_1      
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.        2        100 %Fit
RESPONSE: tried unsucessfully
;
_vrf_PLAT112_NiCl2_4-cypy_1_2    
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.        m        100 %Fit
RESPONSE: tried unsucessfully
;
_vrf_PLAT113_NiCl2_4-cypy_1      
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       Amm2 Check
RESPONSE: tried unsucessfully
;



_chemical_name_mineral           ??
_cell_length_a                   9.50494(26)
_cell_length_b                   7.58104(41)
_cell_length_c                   3.513186(64)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                128.0193(32)
_cell_volume                     199.433(15)
_cell_formula_units_Z            1
_space_group                     P11m
loop_
_symmetry_equiv_pos_as_xyz
'x, y, -z'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_adp_type

N1 N 0 0.22753(33) -0.00773(44) 0 1 1.486(82) Biso
Ni2 Ni 0 0.01028(41) -0.00486(55) 0 1 2.247(64) Biso
C3 C 0 0.20131(33) -0.19840(39) 0 1 1.486(82) Biso
C4 C 0 0.39627(34) 0.18137(40) 0 1 1.486(82) Biso
Cl5 Cl 0 0.13067(65) 0.27161(76) 0.5 1 1.449(58) Biso
Cl6 Cl 0 -0.13015(68) -0.28742(75) 0.5 1 1.449(58) Biso
H7 H 0 0.0833(26) -0.33270(26) 0 1 1.783(99) Biso
C8 C 0 0.34367(34) -0.21087(42) 0 1 1.486(82) Biso
C9 C 0 0.55443(34) 0.18795(40) 0 1 1.486(82) Biso
H10 H 0 0.4127(26) 0.3186(30) 0 1 1.783(99) Biso
H11 H 0 0.3159(33) -0.3579(28) 0 1 1.783(99) Biso
C12 C 0 0.52212(46) -0.01314(76) 0 1 1.486(82) Biso
H13 H 0 0.6875(32) 0.3317(26) 0 1 1.783(99) Biso
C14 C 0 0.67736(38) -0.00823(56) 0 1 1.486(82) Biso
N15 N 0 0.79869(49) -0.00002(83) 0 1 1.486(82) Biso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ni2 N1 2.0784(60) . ?
Ni2 Cl5 2.4153(41) . ?
Ni2 Cl6 2.4359(38) . ?
N1 C3 1.3068(49) . ?
N1 C4 1.3398(29) . ?
C3 H7 0.9423(131) . ?
C3 C8 1.4133(53) . ?
C4 H10 0.9521(260) . ?
C4 C9 1.4731(52) . ?
C8 H11 0.9745(250) . ?
C8 C12 1.4114(37) . ?
C9 H13 1.0438(184) . ?
C9 C12 1.3571(69) . ?
C12 C14 1.4529(71) . ?
C14 N15 1.1160(74) . ?
N15 C14 1.1160(74) . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

N15 Ni2 N1 179.658(328) . . ?
N15 Ni2 Cl6 90.202(28) . . ?
N1 Ni2 Cl5 93.804(2) . . ?
N1 Ni2 Cl6 90.035(118) . . ?
Cl5 Ni2 Cl5 93.319(0) . . ?
Cl5 Ni2 Cl6 87.063(95) . . ?
Cl6 Ni2 Cl6 92.294(0) . . ?
C3 N1 C4 118.071(244) . . ?
H7 C3 N1 118.963(259) . . ?
H7 C3 C8 118.638(458) . . ?
N1 C3 C8 122.399(301) . . ?
H10 C4 N1 116.854(1124) . . ?
H10 C4 C9 119.067(1633) . . ?
N1 C4 C9 124.079(301) . . ?
H11 C8 C12 121.097(1046) . . ?
H11 C8 C3 118.719(1694) . . ?
C12 C8 C3 120.183(347) . . ?
H13 C9 C12 117.590(905) . . ?
H13 C9 C4 126.189(1527) . . ?
C12 C9 C4 116.221(340) . . ?
C9 C12 C8 119.047(355) . . ?
C9 C12 C14 116.593(424) . . ?
C8 C12 C14 124.360(431) . . ?
N15 C14 C12 178.638(557) . . ?



_chemical_name_systematic        
; 
Dichloro(4-cyanopyridine)Nickel
;
_chemical_name_common            Dichloro-bis(4-cyanopyridine)Nickel
_chemical_formula_iupac          'C6 H4 Cl2 N2 Ni'
_chemical_formula_moiety         'C6 H4 Cl2 N2 Ni'
_chemical_formula_structural     'C6 H4 Cl2 N2 Ni'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C6 H4 Cl2 N2 Ni'
_chemical_formula_weight         233.7
_chemical_melting_point          ?

_exptl_crystal_colour            'light blue'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'
Ni Ni 'International Tables Vol C Table 6.1.1.4'
Cl Cl 'International Tables Vol C Table 6.1.1.4'
N N 'International Tables Vol C Table 6.1.1.4'


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 1 m'
_symmetry_space_group_name_Hall  'P -2'


_pd_spec_size_axial              12

_pd_spec_size_equat              0.5

_pd_spec_size_thick              0.5


# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
Specimen was sealed in a 0.7 mm diameter borosilicate glass capillary 
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  ?




# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_pd_char_atten_coef_mu_obs       ?
_exptl_crystal_density_diffrn    1.947

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_detector                 ?
_diffrn_detector_type            'lin psd'
_diffrn_radiation_source         'X-ray tube'
_exptl_crystal_F_000             ?

_pd_meas_scan_method             step


_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_monochromator  'primary focussing, Ge 111'

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        ?
_pd_meas_2theta_range_min        5.5
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_inc        ?

_cell_measurement_temperature    298


#==============================================================================
# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.


_pd_proc_ls_profile_function     
;
modified spherical harmonics( LIT?!)
;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none


_pd_proc_ls_prof_R_factor        0.03353
_pd_proc_ls_prof_wR_factor       0.04433
_pd_proc_ls_prof_wR_expected     0.02985
_refine_ls_R_I_factor            0.01769



_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     89
_refine_ls_number_restraints     35
_refine_ls_number_constraints    1
_refine_ls_number_reflns         ?


_refine_ls_goodness_of_fit_all   1.485

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.5
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_inc        ?
_pd_proc_info_excluded_regions   none


# The following items are used to identify the programs used.

_computing_molecular_graphics    'MERCURY (Macrea et al.)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2004)'
_computing_data_reduction        'DASH (David et al., 2004)'
_computing_cell_refinement       'DASH (David  et al. , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
####################################################################### 
# 
# 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_CoBr2_4-cypy_2
_database_code_depnum_ccdc_archive 'CCDC 1535270'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;


_chemical_name_mineral           ??
_cell_length_a                   26.8461(15)
_cell_length_b                   7.31908(32)
_cell_length_c                   3.77080(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     740.915(58)
_cell_formula_units_Z            2
_space_group                     Pnnm
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, 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_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_adp_type

Co1 Co 0 0 0 0 1 1.00432 Biso
N2 N 0 -0.07241(32) 0.1412(11) 0 1 2.29817 Biso
Br3 Br 0 0.034149(98) 0.21408(26) 0.5 1 1.63186 Biso
C4 C 0 -0.11627(28) 0.0556(11) 0 1 2.29817 Biso
C5 C 0 -0.07251(30) 0.3332(11) 0 1 2.29817 Biso
C6 C 0 -0.16159(29) 0.1363(11) 0 1 2.29817 Biso
H7 H 0 -0.1162(10) -0.0596(49) 0 1 2.757804 Biso
H8 H 0 -0.0419(13) 0.4015(41) 0 1 2.757804 Biso
C9 C 0 -0.11855(28) 0.4281(11) 0 1 2.29817 Biso
C10 C 0 -0.16366(29) 0.3365(11) 0 1 2.29817 Biso
H11 H 0 -0.1909(12) 0.0539(47) 0 1 2.757804 Biso
H12 H 0 -0.1183(11) 0.5506(50) 0 1 2.757804 Biso
C13 C 0 -0.20882(36) 0.4458(15) 0 1 5.4525 Biso
N14 N 0 -0.24332(44) 0.5303(17) 0 1 5.4525 Biso


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag


Co1 N2 2.2016(85) . ?
Co1 Br3 2.6173(15) . ?
N2 C4 1.3338(114) . ?
N2 C5 1.4053(114) . ?
C4 H7 0.8432(368) . ?
C4 C6 1.3525(109) . ?
C5 H8 0.9619(346) . ?
C5 C9 1.4178(111) . ?
C6 H11 0.9914(340) . ?
C6 C10 1.4663(114) . ?
C9 H12 0.8966(375) . ?
C9 C10 1.3842(110) . ?
C10 C13 1.4525(128) . ?
C13 N14 1.1137(157) . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag


N2 Co1 N2 180.000 . . ?
N2 Co1 Br3 91.619(4) . . ?
Br3 Co1 Br3 180.000 . . ?
Br3 Co1 Br3 87.832(1) . . ?
C4 N2 C5 117.907(755) . . ?
H7 C4 N2 117.889(2243) . . ?
H7 C4 C6 116.023(2214) . . ?
N2 C4 C6 126.088(756) . . ?
H8 C5 N2 121.204(1975) . . ?
H8 C5 C9 119.353(2203) . . ?
N2 C5 C9 119.444(733) . . ?
H11 C6 C4 116.636(2005) . . ?
H11 C6 C10 125.297(2117) . . ?
C4 C6 C10 118.067(721) . . ?
H12 C9 C10 119.398(2245) . . ?
H12 C9 C5 118.905(2244) . . ?
C10 C9 C5 121.697(706) . . ?
C9 C10 C13 117.612(731) . . ?
C9 C10 C6 116.797(711) . . ?
C13 C10 C6 125.591(767) . . ?
N14 C13 C10 179.686(1143) . . ?


_chemical_name_systematic        
; 
Dibromo-bis(4-cyanopyridine)Cobalt
;
_chemical_name_common            Dibromo-bis(4-cyanopyridine)Cobalt
_chemical_formula_iupac          'C12 H8 Br2 Co N4'
_chemical_formula_moiety         'C12 H8 Br2 Co N4'
_chemical_formula_structural     'C12 H8 Br2 Co N4'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C12 H8 Br2 Co N4'
_chemical_formula_weight         426.95
_chemical_melting_point          ?

_exptl_crystal_colour            violet

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'
Co Co 'International Tables Vol C Table 6.1.1.4'
Br Br 'International Tables Vol C Table 6.1.1.4'
N N 'International Tables Vol C Table 6.1.1.4'


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P  n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'


_pd_spec_size_axial              12

_pd_spec_size_equat              0.7

_pd_spec_size_thick              0.7


# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
Specimen was sealed in a 0.7 mm diameter borosilicate glass capillary 
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  ?




# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_pd_char_atten_coef_mu_obs       ?
_exptl_crystal_density_diffrn    1.914

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_detector                 ?
_diffrn_detector_type            'lin psd'
_diffrn_radiation_source         'X-ray tube'
_exptl_crystal_F_000             ?

_pd_meas_scan_method             step


_diffrn_radiation_wavelength     0.70930
_diffrn_radiation_monochromator  'primary focussing, Ge 111'

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        ?
_pd_meas_2theta_range_min        1
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_inc        ?

_cell_measurement_temperature    298


#==============================================================================
# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.


_pd_proc_ls_profile_function     
;
modified spherical harmonics( LIT?!)
;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     '[002]'


_pd_proc_ls_prof_R_factor        0.01389
_pd_proc_ls_prof_wR_factor       0.01891
_pd_proc_ls_prof_wR_expected     0.01783
_refine_ls_R_I_factor            0.00863



_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     83
_refine_ls_number_restraints     32
_refine_ls_number_constraints    1
_refine_ls_number_reflns         ?


_refine_ls_goodness_of_fit_all   1.060

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2
_pd_proc_2theta_range_max        60
_pd_proc_2theta_range_inc        ?
_pd_proc_info_excluded_regions   none


# The following items are used to identify the programs used.

_computing_molecular_graphics    'MERCURY (Macrea et al.)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2004)'
_computing_data_reduction        'DASH (David et al., 2004)'
_computing_cell_refinement       'DASH (David  et al. , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
####################################################################### 
# 
# 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_CuCl2_4-cypy_1_monoclinic
_database_code_depnum_ccdc_archive 'CCDC 1535273'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;



_chemical_name_mineral           ??
_cell_length_a                   7.96092(38)
_cell_length_b                   27.33624(13)
_cell_length_c                   3.79473(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.4815(16)
_cell_angle_gamma                90
_cell_volume                     818.785(68)
_cell_formula_units_Z            4
_space_group                     P21/n
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_adp_type

N1 N 0 -0.23529(39) -0.10332(11) 0.61611(68) 1 2.19532 Biso
Cu2 Cu 0 -0.03946(26) -0.057470(66) 0.63956(46) 1 2.72318 Biso
C3 C 0 -0.21705(44) -0.15257(13) 0.54772(89) 1 2.19532 Biso
C4 C 0 -0.38131(48) -0.08327(13) 0.67997(88) 1 2.19532 Biso
Cl5 Cl 0 0.07918(42) -0.10071(11) 0.12398(70) 1 1.51507 Biso
Cl6 Cl 0 -0.17861(38) 0.00172(12) 0.27724(77) 1 1.51507 Biso
C7 C 0 -0.37109(48) -0.18076(13) 0.55076(94) 1 2.19532 Biso
H8 H 0 -0.0957(34) -0.16864(92) 0.4912(73) 1 2.634384 Biso
C9 C 0 -0.53310(55) -0.10972(12) 0.68692(91) 1 2.19532 Biso
H10 H 0 -0.3840(33) -0.05070(90) 0.7097(62) 1 2.634384 Biso
C11 C 0 -0.52048(58) -0.16077(13) 0.61576(92) 1 2.19532 Biso
H12 H 0 -0.3708(35) -0.21492(98) 0.5111(71) 1 2.634384 Biso
H13 H 0 -0.6372(33) -0.09382(95) 0.7425(63) 1 2.634384 Biso
C14 C 0 -0.67031(45) -0.19262(15) 0.61402(91) 1 2.1335 Biso
N15 N 0 -0.78486(64) -0.21843(22) 0.5977(18) 1 2.1335 Biso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag


Cu2 N1 1.9933(36) . ?
Cu2 Cl6 2.3106(35) . ?
Cu2 Cl5 2.5687(36) . ?
N1 C4 1.3356(50) . ?
N1 C3 1.3823(47) . ?
C3 H8 1.1073(278) . ?
C3 C7 1.4496(52) . ?
C4 H10 0.8981(249) . ?
C4 C9 1.4114(56) . ?
C7 H12 0.9459(270) . ?
C7 C11 1.3602(59) . ?
C9 H13 0.9827(271) . ?
C9 C11 1.4274(49) . ?
C11 C14 1.4761(57) . ?
C14 N15 1.1483(66) . ?




loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

N1 Cu2 Cl6 95.864(134) . . ?
N1 Cu2 Cl5 92.273(129) . . ?
Cl5 Cu2 Cl5 102.730(112) . . ?
Cl6 Cu2 Cl6 84.982(128) . . ?
Cl6 Cu2 Cl5 93.648(120) . . ?
Cl6 Cu2 Cl5 93.689(119) . . ?
C4 N1 C3 123.294(309) . . ?
H8 C3 N1 122.572(1364) . . ?
H8 C3 C7 123.429(1443) . . ?
N1 C3 C7 113.991(306) . . ?
H10 C4 N1 117.723(1662) . . ?
H10 C4 C9 118.103(1655) . . ?
N1 C4 C9 124.104(360) . . ?
H12 C7 C11 116.471(1699) . . ?
H12 C7 C3 120.260(1688) . . ?
C11 C7 C3 123.256(364) . . ?
H13 C9 C4 121.697(1593) . . ?
H13 C9 C11 123.718(1550) . . ?
C4 C9 C11 114.569(317) . . ?
C7 C11 C9 120.783(346) . . ?
C7 C11 C14 119.165(386) . . ?
C9 C11 C14 120.051(330) . . ?
N15 C14 C11 176.647(459) . . ?



_chemical_name_systematic        
; 
Dichloro(4-cyanopyridine)copper
;
_chemical_name_common            Dichloro-bis(4-cyanopyridine)copper
_chemical_formula_iupac          'C6 H4 Cl2 Cu N2 '
_chemical_formula_moiety         'C6 H4 Cl2 Cu N2'
_chemical_formula_structural     'C6 H4 Cl2 Cu N2'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C6 H4 Cl2 Cu N2'
_chemical_formula_weight         238.56
_chemical_melting_point          ?

_exptl_crystal_colour            'light blue'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'
Cu Cu 'International Tables Vol C Table 6.1.1.4'
Cl Cl 'International Tables Vol C Table 6.1.1.4'
N N 'International Tables Vol C Table 6.1.1.4'


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'


_pd_spec_size_axial              12

_pd_spec_size_equat              0.7

_pd_spec_size_thick              0.7


# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
Specimen was sealed in a 0.7 mm diameter borosilicate glass capillary 
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  ?




# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_pd_char_atten_coef_mu_obs       ?
_exptl_crystal_density_diffrn    1.935

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_detector                 ?
_diffrn_detector_type            'lin psd'
_diffrn_radiation_source         'X-ray tube'
_exptl_crystal_F_000             ?

_pd_meas_scan_method             step


_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_monochromator  'primary focussing, Ge 111'

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        ?
_pd_meas_2theta_range_min        2
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_inc        ?

_cell_measurement_temperature    298


#==============================================================================
# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.


_pd_proc_ls_profile_function     
;
modified spherical harmonics( LIT?!)
;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none


_pd_proc_ls_prof_R_factor        0.04279
_pd_proc_ls_prof_wR_factor       0.05895
_pd_proc_ls_prof_wR_expected     0.02819
_refine_ls_R_I_factor            0.03203



_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     136
_refine_ls_number_restraints     78
_refine_ls_number_constraints    2
_refine_ls_number_reflns         ?


_refine_ls_goodness_of_fit_all   2.091

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_inc        ?
_pd_proc_info_excluded_regions   16.1-16.4


# The following items are used to identify the programs used.

_computing_molecular_graphics    'MERCURY (Macrea et al.)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2004)'
_computing_data_reduction        'DASH (David et al., 2004)'
_computing_cell_refinement       'DASH (David  et al. , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
####################################################################### 
# 
# 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_NiCl2_4-cypy_2
_database_code_depnum_ccdc_archive 'CCDC 1535275'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;



_chemical_name_mineral           ??
_cell_length_a                   26.4504(7)
_cell_length_b                   7.16668(19)
_cell_length_c                   3.58904(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.474(4)
_cell_angle_gamma                90
_cell_volume                     679.71(3)
_cell_formula_units_Z            2
_space_group                     P121/n1
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_adp_type

N1 N 0 0.56874(10) 0.65321(38) 0.51740(74) 1 2.16264 Biso
Ni2 Ni 0 0.5 0.5 0.5 1 2.14709 Biso
C3 C 0 0.61383(11) 0.56784(42) 0.50065(85) 1 2.16264 Biso
C4 C 0 0.56669(11) 0.83741(40) 0.53591(98) 1 2.16264 Biso
Cl5 Cl 0 0.533260(57) 0.30019(19) 1.00257(49) 1 1.88279 Biso
C6 C 0 0.65970(11) 0.67098(40) 0.49980(80) 1 2.16264 Biso
H7 H 0 0.61497(62) 0.4344(22) 0.4909(61) 1 2.595168 Biso
C8 C 0 0.61033(11) 0.94663(41) 0.53761(92) 1 2.16264 Biso
H9 H 0 0.53496(63) 0.8971(23) 0.5489(85) 1 2.595168 Biso
C10 C 0 0.65685(11) 0.86232(42) 0.51714(87) 1 2.16264 Biso
H11 H 0 0.69414(62) 0.6129(23) 0.4968(63) 1 2.595168 Biso
H12 H 0 0.60936(65) 1.0854(22) 0.5552(66) 1 2.595168 Biso
C13 C 0 0.70258(13) 0.98299(57) 0.5121(10) 1 5.95662 Biso
N14 N 0 0.73595(14) 1.08091(62) 0.4846(14) 1 5.95662 Biso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag


Ni2 N1 2.123(3) . ?
Ni2 Cl5 2.4374(16) . ?
N1 C4 1.323(4) . ?
N1 C3 1.344(4) . ?
C3 H7 0.958(16) . ?
C3 C6 1.421(4) . ?
C4 H9 0.945(17) . ?
C4 C8 1.395(4) . ?
C6 H11 1.002(17) . ?
C6 C10 1.375(4) . ?
C8 H12 0.997(16) . ?
C8 C10 1.376(4) . ?
C10 C13 1.488(5) . ?
C13 N14 1.135(6) . ?
N14 C13 1.135(6) . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

N1 Ni2 Cl5 89.96(9) . . ?
C4 N1 C3 119.7(3) . . ?
H7 C3 N1 119.1(10) . . ?
H7 C3 C6 119.4(10) . . ?
N1 C3 C6 121.5(3) . . ?
H9 C4 N1 119.5(11) . . ?
H9 C4 C8 118.8(11) . . ?
N1 C4 C8 121.6(3) . . ?
H11 C6 C10 117.8(10) . . ?
H11 C6 C3 124.1(10) . . ?
C10 C6 C3 118.1(3) . . ?
H12 C8 C10 117.8(10) . . ?
H12 C8 C4 122.5(10) . . ?
C10 C8 C4 119.7(3) . . ?
C6 C10 C8 119.4(3) . . ?
C6 C10 C13 122.2(3) . . ?
C8 C10 C13 118.4(3) . . ?
N14 C13 C10 174.9(4) . . ?




_chemical_name_systematic        
; 
Dichloro-bis(4-cyanopyridine)Nickel
;
_chemical_name_common            Dichloro-bis(4-cyanopyridine)Nickel
_chemical_formula_iupac          'C12 H8 Cl2 N4 Ni'
_chemical_formula_moiety         'C12 H8 Cl2 N4 Ni'
_chemical_formula_structural     'C12 H8 Cl2 N4 Ni'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C12 H8 Cl2 N4 Ni'
_chemical_formula_weight         337.81
_chemical_melting_point          ?

_exptl_crystal_colour            'light green'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'
Ni Ni 'International Tables Vol C Table 6.1.1.4'
Cl Cl 'International Tables Vol C Table 6.1.1.4'
N N 'International Tables Vol C Table 6.1.1.4'


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'


_pd_spec_size_axial              12

_pd_spec_size_equat              0.5

_pd_spec_size_thick              0.5


# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
Specimen was sealed in a 0.7 mm diameter borosilicate glass capillary 
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  ?




# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_pd_char_atten_coef_mu_obs       ?
_exptl_crystal_density_diffrn    1.651

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_detector                 ?
_diffrn_detector_type            'lin psd'
_diffrn_radiation_source         'X-ray tube'
_exptl_crystal_F_000             ?

_pd_meas_scan_method             step


_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_monochromator  'primary focussing, Ge 111'

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        ?
_pd_meas_2theta_range_min        2
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_inc        ?

_cell_measurement_temperature    298


#==============================================================================
# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.


_pd_proc_ls_profile_function     
;
modified spherical harmonics( LIT?!)
;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none


_pd_proc_ls_prof_R_factor        0.02593
_pd_proc_ls_prof_wR_factor       0.03555
_pd_proc_ls_prof_wR_expected     0.02603
_refine_ls_R_I_factor            0.00850



_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     89
_refine_ls_number_restraints     35
_refine_ls_number_constraints    1
_refine_ls_number_reflns         ?


_refine_ls_goodness_of_fit_all   1.366

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_inc        ?
_pd_proc_info_excluded_regions   none


# The following items are used to identify the programs used.

_computing_molecular_graphics    'MERCURY (Macrea et al.)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2004)'
_computing_data_reduction        'DASH (David et al., 2004)'
_computing_cell_refinement       'DASH (David  et al. , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
####################################################################### 
# 
# 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_CuCl2_4-cypy_1_triclinic
_database_code_depnum_ccdc_archive 'CCDC 1535272'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-03-21 downloaded from the CCDC.
;



_chemical_name_mineral           ??
_cell_length_a                   13.83118(25)
_cell_length_b                   7.93848(14)
_cell_length_c                   3.790730(43)
_cell_angle_alpha                96.1714(15)
_cell_angle_beta                 94.9144(14)
_cell_angle_gamma                96.8254(11)
_cell_volume                     408.824(12)
_cell_formula_units_Z            2
_space_group                     P-1
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_adp_type

N1 N 0 0.80114(42) 0.20094(74) 0.3011(11) 1 2.2292 Biso
Cu2 Cu 0 0.88764(18) 0.01604(29) 0.30115(43) 1 2.07362 Biso
C3 C 0 0.70403(45) 0.14492(80) 0.3229(12) 1 2.2292 Biso
C4 C 0 0.83543(46) 0.37229(77) 0.2647(12) 1 2.2292 Biso
Cl5 Cl 0 0.99915(24) 0.18414(39) 0.71834(67) 1 1.53969 Biso
Cl6 Cl 0 0.79144(24) -0.13129(39) -0.18377(63) 1 1.53969 Biso
C7 C 0 0.63727(44) 0.26328(76) 0.3103(13) 1 2.2292 Biso
H8 H 0 0.6782(26) 0.0088(42) 0.3819(89) 1 2.67504 Biso
C9 C 0 0.76996(44) 0.48581(75) 0.2561(14) 1 2.2292 Biso
H10 H 0 0.9079(27) 0.4238(50) 0.2267(97) 1 2.67504 Biso
C11 C 0 0.67331(46) 0.43725(79) 0.2741(12) 1 2.2292 Biso
H12 H 0 0.5681(27) 0.2159(38) 0.3272(93) 1 2.67504 Biso
H13 H 0 0.7911(26) 0.5971(40) 0.2465(99) 1 2.67504 Biso
C14 C 0 0.61153(55) 0.57965(94) 0.2560(17) 1 1.8762 Biso
N15 N 0 0.57092(57) 0.68979(78) 0.2462(19) 1 1.8762 Biso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Cu2 N1 2.0008(67) . ?
Cu2 Cl6 2.2948(31) . ?
Cu2 Cl5 2.3021(33) . ?
N1 C3 1.3761(83) . ?
N1 C4 1.4116(83) . ?
C3 H8 1.1486(342) . ?
C3 C7 1.3950(92) . ?
C4 H10 1.0643(375) . ?
C4 C9 1.3522(92) . ?
C7 H12 0.9955(365) . ?
C7 C11 1.4365(85) . ?
C9 H13 0.9026(322) . ?
C9 C11 1.3561(86) . ?
C11 C14 1.4997(104) . ?
C14 N15 1.0961(107) . ?




loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

N1 Cu2 Cl6 89.464(171) . . ?
N1 Cu2 Cl5 90.665(179) . . ?
Cl6 Cu2 Cl5 170.398(133) . . ?
Cl5 Cu2 Cl5 86.846(126) . . ?
C3 N1 C4 122.689(557) . . ?
H8 C3 N1 121.937(1834) . . ?
H8 C3 C7 119.406(1782) . . ?
N1 C3 C7 118.298(568) . . ?
H10 C4 C9 114.238(2130) . . ?
H10 C4 N1 127.342(2178) . . ?
C9 C4 N1 118.311(556) . . ?
H12 C7 C3 114.924(2149) . . ?
H12 C7 C11 126.713(1935) . . ?
C3 C7 C11 118.362(552) . . ?
H13 C9 C4 119.498(2166) . . ?
H13 C9 C11 119.033(2280) . . ?
C4 C9 C11 121.428(593) . . ?
C9 C11 C7 120.897(571) . . ?
C9 C11 C14 114.033(582) . . ?
C7 C11 C14 125.068(571) . . ?
N15 C14 C11 176.143(804) . . ?




_chemical_name_systematic        
; 
Dichloro(4-cyanopyridine)copper
;
_chemical_name_common            Dichloro-bis(4-cyanopyridine)copper
_chemical_formula_iupac          'C6 H4 Cl2 Cu N2 '
_chemical_formula_moiety         'C6 H4 Cl2 Cu N2'
_chemical_formula_structural     'C6 H4 Cl2 Cu N2'
_chemical_formula_analytical     ?
_chemical_formula_sum            'C6 H4 Cl2 Cu N2'
_chemical_formula_weight         238.56
_chemical_melting_point          ?

_exptl_crystal_colour            'light blue'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 6.1.1.4'
H H 'International Tables Vol C Table 6.1.1.4'
Cu Cu 'International Tables Vol C Table 6.1.1.4'
Cl Cl 'International Tables Vol C Table 6.1.1.4'
N N 'International Tables Vol C Table 6.1.1.4'


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


_pd_spec_size_axial              12

_pd_spec_size_equat              0.5

_pd_spec_size_thick              0.5


# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
;
Specimen was sealed in a 0.7 mm diameter borosilicate glass capillary 
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_pd_char_particle_morphology     ?
_pd_char_colour                  ?




# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu    ?
_pd_char_atten_coef_mu_obs       ?
_exptl_crystal_density_diffrn    1.934

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  'STOE Stadi-P'
_diffrn_detector                 ?
_diffrn_detector_type            'lin psd'
_diffrn_radiation_source         'X-ray tube'
_exptl_crystal_F_000             ?

_pd_meas_scan_method             step


_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_monochromator  'primary focussing, Ge 111'

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        ?
_pd_meas_2theta_range_min        2
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_inc        ?

_cell_measurement_temperature    298


#==============================================================================
# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.


_pd_proc_ls_profile_function     
;
modified spherical harmonics( LIT?!)
;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none


_pd_proc_ls_prof_R_factor        0.03352
_pd_proc_ls_prof_wR_factor       0.04409
_pd_proc_ls_prof_wR_expected     0.02532
_refine_ls_R_I_factor            0.01767



_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/σ(Yobs)²
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     153
_refine_ls_number_restraints     86
_refine_ls_number_constraints    2
_refine_ls_number_reflns         ?


_refine_ls_goodness_of_fit_all   1.742

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          ?
_refine_ls_shift/su_mean         ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        2
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_inc        ?
_pd_proc_info_excluded_regions   none


# The following items are used to identify the programs used.

_computing_molecular_graphics    'MERCURY (Macrea et al.)'
_computing_structure_refinement  'TOPAS (Coelho, 2007)'
_computing_structure_solution    'DASH (David et al., 2004)'
_computing_data_reduction        'DASH (David et al., 2004)'
_computing_cell_refinement       'DASH (David  et al. , 2004)'
_computing_data_collection       'STOE WINXPOW (STOE & Cie GmbH, 2004)'
