#------------------------------------------------------------------------------
#$Date: 2023-09-05 23:07:31 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/25/7062599.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_7062599
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         'C14 H16 Cd N4 O2, 2(Cl O4)'
_chemical_formula_sum            'C14 H16 Cd Cl2 N4 O10'
_chemical_formula_weight         583.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                102.03(3)
_cell_angle_beta                 108.05(3)
_cell_angle_gamma                112.01(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9310(16)
_cell_length_b                   8.7815(18)
_cell_length_c                   9.6095(19)
_cell_measurement_reflns_used    1932
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.398
_cell_volume                     548.5(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0795
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4053
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.398
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       plate
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.7376
_exptl_transmission_factor_min   0.5634
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1932
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0693P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1782
_reflns_number_total             1932
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01175e2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7062595--7062599.cif.'
_cod_original_cell_volume        548.5(2)
_cod_database_code               7062599
_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   0.563
_shelx_estimated_absorpt_t_max   0.738
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.000000 0.500000 0.500000 0.04559(19) Uani 1 2 d S . P . .
O1 O 0.1516(7) 0.8035(5) 0.6029(6) 0.0788(11) Uani 1 1 d D . . . .
N2 N 0.1540(6) 0.5185(6) 0.3329(5) 0.0639(10) Uani 1 1 d . . . . .
C6 C 0.2463(6) 0.5329(6) 0.1017(5) 0.0454(9) Uani 1 1 d . . . . .
C5 C 0.3238(7) 0.6915(6) 0.0782(5) 0.0516(10) Uani 1 1 d . . . . .
H5 H 0.358095 0.796656 0.153854 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2014(6) 0.3770(6) -0.0090(5) 0.0481(9) Uani 1 1 d . . . . .
H4 H 0.153545 0.271449 0.007743 0.058 Uiso 1 1 calc R U . . .
C7 C 0.2001(6) 0.5278(6) 0.2335(5) 0.0511(10) Uani 1 1 d . . . . .
C2 C 0.2278(6) 0.3789(5) -0.1426(5) 0.0455(9) Uani 1 1 d . . . . .
H2 H 0.198304 0.274380 -0.216409 0.055 Uiso 1 1 calc R U . . .
C3 C 0.3495(7) 0.6925(6) -0.0559(5) 0.0489(9) Uani 1 1 d . . . . .
H3 H 0.401190 0.798228 -0.071777 0.059 Uiso 1 1 calc R U . . .
Cl1 Cl 0.25605(19) 0.10025(16) 0.36255(18) 0.0703(4) Uani 1 1 d . . . . .
O3 O 0.2511(13) -0.0591(9) 0.3737(9) 0.136(2) Uani 1 1 d . . . . .
O5 O 0.0555(9) 0.0597(8) 0.2708(8) 0.127(2) Uani 1 1 d . . . . .
O4 O 0.3689(14) 0.1308(12) 0.2779(13) 0.201(4) Uani 1 1 d . . . . .
O2 O 0.3411(12) 0.2386(13) 0.4907(11) 0.240(7) Uani 1 1 d . . . . .
N1 N 0.3026(5) 0.5326(5) -0.3151(4) 0.0493(8) Uani 1 1 d D . . . .
C1 C 0.2977(5) 0.5340(5) -0.1692(4) 0.0402(8) Uani 1 1 d . . . . .
H1A H 0.342(7) 0.464(5) -0.350(5) 0.048 Uiso 1 1 d D U . . .
H1B H 0.401(5) 0.622(4) -0.312(6) 0.048 Uiso 1 1 d D U . . .
H1D H 0.200(10) 0.866(8) 0.553(7) 0.09(2) Uiso 1 1 d D . . . .
H1C H 0.078(9) 0.838(8) 0.637(8) 0.09(2) Uiso 1 1 d D . . . .
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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 180.0 . 2_566 ?
N2 Cd1 O1 88.89(17) . . ?
N2 Cd1 O1 91.11(17) 2_566 . ?
N2 Cd1 O1 91.11(17) . 2_566 ?
N2 Cd1 O1 88.89(17) 2_566 2_566 ?
O1 Cd1 O1 180.0 . 2_566 ?
N2 Cd1 N1 94.24(13) . 2_565 ?
N2 Cd1 N1 85.76(13) 2_566 2_565 ?
O1 Cd1 N1 94.59(16) . 2_565 ?
O1 Cd1 N1 85.42(16) 2_566 2_565 ?
N2 Cd1 N1 85.76(13) . 1_556 ?
N2 Cd1 N1 94.24(13) 2_566 1_556 ?
O1 Cd1 N1 85.41(16) . 1_556 ?
O1 Cd1 N1 94.58(16) 2_566 1_556 ?
N1 Cd1 N1 180.0 2_565 1_556 ?
Cd1 O1 H1D 121(5) . . ?
Cd1 O1 H1C 110(5) . . ?
H1D O1 H1C 112(6) . . ?
C7 N2 Cd1 167.7(4) . . ?
C4 C6 C5 119.8(4) . . ?
C4 C6 C7 119.6(4) . . ?
C5 C6 C7 120.4(4) . . ?
C3 C5 C6 120.1(4) . . ?
C3 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C2 C4 C6 119.8(4) . . ?
C2 C4 H4 120.1 . . ?
C6 C4 H4 120.1 . . ?
N2 C7 C6 176.6(5) . . ?
C4 C2 C1 120.7(4) . . ?
C4 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C5 C3 C1 119.7(4) . . ?
C5 C3 H3 120.2 . . ?
C1 C3 H3 120.2 . . ?
O2 Cl1 O4 108.9(7) . . ?
O2 Cl1 O3 119.3(7) . . ?
O4 Cl1 O3 99.1(5) . . ?
O2 Cl1 O5 111.3(4) . . ?
O4 Cl1 O5 110.7(6) . . ?
O3 Cl1 O5 106.8(4) . . ?
C1 N1 Cd1 112.6(2) . 1_554 ?
C1 N1 H1A 113(3) . . ?
Cd1 N1 H1A 114(3) 1_554 . ?
C1 N1 H1B 116(3) . . ?
Cd1 N1 H1B 108(3) 1_554 . ?
H1A N1 H1B 91(4) . . ?
C2 C1 C3 119.9(4) . . ?
C2 C1 N1 120.5(4) . . ?
C3 C1 N1 119.4(4) . . ?
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 2.296(4) . ?
Cd1 N2 2.296(4) 2_566 ?
Cd1 O1 2.300(4) . ?
Cd1 O1 2.300(4) 2_566 ?
Cd1 N1 2.373(4) 2_565 ?
Cd1 N1 2.373(4) 1_556 ?
O1 H1D 0.86(2) . ?
O1 H1C 0.87(2) . ?
N2 C7 1.131(6) . ?
C6 C4 1.388(6) . ?
C6 C5 1.395(7) . ?
C6 C7 1.427(5) . ?
C5 C3 1.367(6) . ?
C5 H5 0.9300 . ?
C4 C2 1.366(6) . ?
C4 H4 0.9300 . ?
C2 C1 1.376(6) . ?
C2 H2 0.9300 . ?
C3 C1 1.398(6) . ?
C3 H3 0.9300 . ?
Cl1 O2 1.302(6) . ?
Cl1 O4 1.377(7) . ?
Cl1 O3 1.412(6) . ?
Cl1 O5 1.417(6) . ?
N1 C1 1.412(5) . ?
N1 H1A 0.834(19) . ?
N1 H1B 0.863(19) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O2 0.834(19) 2.23(2) 3.029(7) 160(4) 1_554
N1 H1B O4 0.863(19) 2.12(2) 2.977(9) 170(4) 2_665
O1 H1C O5 0.87(2) 1.91(2) 2.779(7) 173(7) 2_566
O1 H1D O3 0.86(2) 2.07(3) 2.899(9) 162(7) 1_565
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
C4 C6 C5 C3 2.1(6) . . . . ?
C7 C6 C5 C3 -173.7(4) . . . . ?
C5 C6 C4 C2 -1.9(6) . . . . ?
C7 C6 C4 C2 173.9(4) . . . . ?
C6 C4 C2 C1 -0.3(6) . . . . ?
C6 C5 C3 C1 0.0(7) . . . . ?
C4 C2 C1 C3 2.4(6) . . . . ?
C4 C2 C1 N1 -172.6(4) . . . . ?
C5 C3 C1 C2 -2.2(6) . . . . ?
C5 C3 C1 N1 172.8(4) . . . . ?
Cd1 N1 C1 C2 89.7(4) 1_554 . . . ?
Cd1 N1 C1 C3 -85.3(4) 1_554 . . . ?
