#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:07:31 +0200 (Tue 05 de Sep de 2023) $
#$Revision: 286159 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/25/7062595.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062595
loop_
_publ_author_name
'Notash, Behrouz'
'Barzegar Tilenoie, Ommolbanin'
'Naghavi, S. Shahab'
_publ_section_title
;
 Anion-induced structural diversity in cadmium coordination polymers of
 4-aminobenzonitrile: a structural and DFT study
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15209
_journal_page_last               15218
_journal_paper_doi               10.1039/D3NJ01175E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C7 H6 Cd I2 N2'
_chemical_formula_sum            'C7 H6 Cd I2 N2'
_chemical_formula_weight         484.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-11-24 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.601(3)
_cell_length_b                   12.138(2)
_cell_length_c                   13.945(3)
_cell_measurement_reflns_used    2018
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      2.252
_cell_volume                     2295.0(8)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6127
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.252
_exptl_absorpt_coefficient_mu    7.238
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.804
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.410
_exptl_transmission_factor_min   0.186
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0636P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1317
_reflns_number_total             2018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01175e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7062595--7062599.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062595
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.186
_shelx_estimated_absorpt_t_max   0.410
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.77692(11) 0.250000 0.0392(3) Uani 1 2 d S T P . .
Cd2 Cd 0.500000 1.09191(12) 0.250000 0.0481(4) Uani 1 2 d S T P . .
I1 I 0.41904(6) 0.93602(8) 0.37539(6) 0.0494(3) Uani 1 1 d . . . . .
I2 I 0.34455(6) 1.20801(9) 0.16658(8) 0.0625(3) Uani 1 1 d . . . . .
N1 N 0.6526(7) 0.7753(11) 0.3584(8) 0.049(3) Uani 1 1 d D . . . .
N2 N 0.5728(8) 0.3722(12) 0.6720(9) 0.057(3) Uani 1 1 d . . . . .
C1 C 0.6479(8) 0.6954(12) 0.4305(9) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.6014(9) 0.7156(12) 0.5132(9) 0.046(3) Uani 1 1 d . . . . .
H2 H 0.579647 0.786440 0.525744 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6796(9) 0.5901(13) 0.4154(9) 0.051(4) Uani 1 1 d . . . . .
H3 H 0.711202 0.574970 0.360159 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5869(8) 0.6324(11) 0.5770(9) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.556015 0.648067 0.632645 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6662(9) 0.5058(12) 0.4795(9) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.690238 0.435676 0.468218 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6170(7) 0.5263(11) 0.5607(9) 0.040(3) Uani 1 1 d . . . . .
C7 C 0.5934(8) 0.4378(13) 0.6222(10) 0.046(3) Uani 1 1 d . . . . .
H1A H 0.702(6) 0.771(12) 0.323(7) 0.055 Uiso 1 1 d D U . . .
H1B H 0.628(10) 0.841(5) 0.362(10) 0.055 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Cd1 N2 80.3(6) 6_565 5_666 ?
N2 Cd1 N1 85.0(4) 6_565 . ?
N2 Cd1 N1 94.3(4) 5_666 . ?
N2 Cd1 N1 94.3(4) 6_565 2_655 ?
N2 Cd1 N1 85.0(4) 5_666 2_655 ?
N1 Cd1 N1 179.1(6) . 2_655 ?
N2 Cd1 I1 169.9(3) 6_565 . ?
N2 Cd1 I1 92.3(3) 5_666 . ?
N1 Cd1 I1 88.7(3) . . ?
N1 Cd1 I1 91.9(3) 2_655 . ?
N2 Cd1 I1 92.3(3) 6_565 2_655 ?
N2 Cd1 I1 169.9(3) 5_666 2_655 ?
N1 Cd1 I1 91.9(3) . 2_655 ?
N1 Cd1 I1 88.7(3) 2_655 2_655 ?
I1 Cd1 I1 95.84(6) . 2_655 ?
I2 Cd2 I2 117.70(7) . 2_655 ?
I2 Cd2 I1 106.29(3) . . ?
I2 Cd2 I1 113.89(3) 2_655 . ?
I2 Cd2 I1 113.89(3) . 2_655 ?
I2 Cd2 I1 106.29(3) 2_655 2_655 ?
I1 Cd2 I1 97.00(6) . 2_655 ?
Cd2 I1 Cd1 83.58(4) . . ?
C1 N1 Cd1 111.2(7) . . ?
C1 N1 H1A 116(9) . . ?
Cd1 N1 H1A 108(8) . . ?
C1 N1 H1B 124(9) . . ?
Cd1 N1 H1B 74(9) . . ?
H1A N1 H1B 114(10) . . ?
C7 N2 Cd1 166.7(11) . 5_666 ?
C3 C1 C2 117.7(13) . . ?
C3 C1 N1 120.2(12) . . ?
C2 C1 N1 121.7(13) . . ?
C4 C2 C1 120.7(13) . . ?
C4 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C1 C3 C5 122.2(12) . . ?
C1 C3 H3 118.9 . . ?
C5 C3 H3 118.9 . . ?
C2 C4 C6 121.5(12) . . ?
C2 C4 H4 119.3 . . ?
C6 C4 H4 119.3 . . ?
C3 C5 C6 119.6(13) . . ?
C3 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C4 C6 C5 118.3(12) . . ?
C4 C6 C7 121.4(11) . . ?
C5 C6 C7 120.2(13) . . ?
N2 C7 C6 177.0(16) . . ?
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
Cd1 N2 2.368(14) 6_565 ?
Cd1 N2 2.368(14) 5_666 ?
Cd1 N1 2.470(9) . ?
Cd1 N1 2.470(9) 2_655 ?
Cd1 I1 2.8815(14) . ?
Cd1 I1 2.8815(14) 2_655 ?
Cd2 I2 2.7243(13) . ?
Cd2 I2 2.7243(13) 2_655 ?
Cd2 I1 2.8555(14) . ?
Cd2 I1 2.8555(14) 2_655 ?
N1 C1 1.402(17) . ?
N1 H1A 0.87(2) . ?
N1 H1B 0.87(2) . ?
N2 C7 1.107(17) . ?
C1 C3 1.370(19) . ?
C1 C2 1.381(18) . ?
C2 C4 1.370(19) . ?
C2 H2 0.9300 . ?
C3 C5 1.380(19) . ?
C3 H3 0.9300 . ?
C4 C6 1.376(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.43(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C1 C3 89.4(11) . . . . ?
Cd1 N1 C1 C2 -82.9(13) . . . . ?
C3 C1 C2 C4 -0.6(17) . . . . ?
N1 C1 C2 C4 171.8(11) . . . . ?
C2 C1 C3 C5 0.1(18) . . . . ?
N1 C1 C3 C5 -172.5(11) . . . . ?
C1 C2 C4 C6 -0.7(18) . . . . ?
C1 C3 C5 C6 1.8(19) . . . . ?
C2 C4 C6 C5 2.6(17) . . . . ?
C2 C4 C6 C7 -173.8(11) . . . . ?
C3 C5 C6 C4 -3.1(17) . . . . ?
C3 C5 C6 C7 173.3(11) . . . . ?
