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#$Date: 2023-09-05 23:07:31 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/25/7062597.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_7062597
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         'C18 H18 Cd N4 O4'
_chemical_formula_sum            'C18 H18 Cd N4 O4'
_chemical_formula_weight         466.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 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                 102.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.834(2)
_cell_length_b                   6.9860(14)
_cell_length_c                   12.941(3)
_cell_measurement_reflns_used    1818
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      2.222
_cell_volume                     954.7(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4474
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.222
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_transmission_factor_max   0.7209
_exptl_transmission_factor_min   0.5930
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1491
_reflns_number_total             1818
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01175e2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7062595--7062599.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7062597
_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   0.591
_shelx_estimated_absorpt_t_max   0.720
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
O2 O 1.0505(3) 0.0946(4) 0.59631(18) 0.0462(7) Uani 1 1 d . . . . .
Cd1 Cd 1.01071(4) 0.250000 0.42165(3) 0.03445(14) Uani 1 2 d S T P . .
O1 O 1.2123(3) 0.0957(4) 0.4173(2) 0.0647(9) Uani 1 1 d . . . . .
N4 N 0.9474(5) 0.250000 0.2344(3) 0.0509(13) Uani 1 2 d S T P . .
N3 N 0.7292(8) 0.250000 -0.2943(4) 0.076(2) Uani 1 2 d S T P . .
N1 N 0.7983(5) 0.250000 0.4454(3) 0.0386(11) Uani 1 2 d S T P . .
N2 N 0.3782(6) 0.250000 -0.0254(5) 0.0812(19) Uani 1 2 d S T P . .
C10 C 0.9081(6) 0.250000 0.1455(4) 0.0464(14) Uani 1 2 d S T P . .
C9 C 0.8578(6) 0.250000 0.0327(4) 0.0456(14) Uani 1 2 d S T P . .
C8 C 0.8356(5) 0.0802(7) -0.0226(3) 0.0673(14) Uani 1 1 d . . . . .
H8 H 0.850012 -0.035462 0.013671 0.081 Uiso 1 1 calc R U . . .
C7 C 0.7927(5) 0.0803(7) -0.1298(3) 0.0678(15) Uani 1 1 d . . . . .
H7 H 0.776503 -0.035425 -0.165789 0.081 Uiso 1 1 calc R U . . .
C6 C 0.7728(6) 0.250000 -0.1859(4) 0.0546(16) Uani 1 2 d S T P . .
C1 C 0.7036(5) 0.250000 0.3507(4) 0.0380(12) Uani 1 2 d S T P . .
C2 C 0.6589(4) 0.0788(6) 0.3032(3) 0.0487(10) Uani 1 1 d . . . . .
H2 H 0.686740 -0.036585 0.336204 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5731(4) 0.0791(7) 0.2069(3) 0.0564(11) Uani 1 1 d . . . . .
H3 H 0.543030 -0.036288 0.175106 0.068 Uiso 1 1 calc R U . . .
C4 C 0.5315(6) 0.250000 0.1574(4) 0.0522(15) Uani 1 2 d S T P . .
C5 C 0.4455(7) 0.250000 0.0565(5) 0.0648(19) Uani 1 2 d S T P . .
C11 C 1.2692(7) 0.250000 0.4209(6) 0.0645(13) Uani 1 2 d S T P . .
C12 C 1.4084(7) 0.250000 0.4303(6) 0.0645(13) Uani 1 2 d S T P . .
H12A H 1.449122 0.314379 0.494442 0.097 Uiso 0.5 1 calc R U P . .
H12B H 1.427730 0.315178 0.370569 0.097 Uiso 0.5 1 calc R U P . .
H12C H 1.438360 0.120442 0.432123 0.097 Uiso 0.5 1 calc R U P . .
C13 C 1.0596(5) 0.250000 0.6455(4) 0.0330(11) Uani 1 2 d S T P . .
C14 C 1.0852(7) 0.250000 0.7642(4) 0.0552(17) Uani 1 2 d S T P . .
H14A H 1.163985 0.186183 0.792335 0.083 Uiso 0.5 1 calc R U P . .
H14B H 1.017965 0.184263 0.786833 0.083 Uiso 0.5 1 calc R U P . .
H14C H 1.089893 0.379554 0.789544 0.083 Uiso 0.5 1 calc R U P . .
H1A H 0.806(4) 0.153(7) 0.487(3) 0.066 Uiso 1 1 d . U . . .
H3A H 0.731(5) 0.158(7) -0.327(3) 0.066 Uiso 1 1 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'
Cd Cd -0.8075 1.2024 '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
C13 O2 Cd1 93.6(2) . . ?
C13 O2 Cd1 150.9(2) . 3_756 ?
Cd1 O2 Cd1 110.63(9) . 3_756 ?
N4 Cd1 N1 93.69(17) . . ?
N4 Cd1 O1 91.87(14) . 4_565 ?
N1 Cd1 O1 153.28(7) . 4_565 ?
N4 Cd1 O1 91.87(14) . . ?
N1 Cd1 O1 153.28(7) . . ?
O1 Cd1 O1 52.26(14) 4_565 . ?
N4 Cd1 O2 153.27(6) . 4_565 ?
N1 Cd1 O2 81.83(12) . 4_565 ?
O1 Cd1 O2 81.51(10) 4_565 4_565 ?
O1 Cd1 O2 103.97(10) . 4_565 ?
N4 Cd1 O2 153.27(6) . . ?
N1 Cd1 O2 81.83(12) . . ?
O1 Cd1 O2 103.97(10) 4_565 . ?
O1 Cd1 O2 81.51(10) . . ?
O2 Cd1 O2 52.43(11) 4_565 . ?
N4 Cd1 O2 83.93(6) . 3_756 ?
N1 Cd1 O2 76.60(7) . 3_756 ?
O1 Cd1 O2 130.01(10) 4_565 3_756 ?
O1 Cd1 O2 78.04(10) . 3_756 ?
O2 Cd1 O2 120.03(6) 4_565 3_756 ?
O2 Cd1 O2 69.37(9) . 3_756 ?
N4 Cd1 O2 83.93(6) . 2_756 ?
N1 Cd1 O2 76.60(7) . 2_756 ?
O1 Cd1 O2 78.04(10) 4_565 2_756 ?
O1 Cd1 O2 130.02(10) . 2_756 ?
O2 Cd1 O2 69.37(9) 4_565 2_756 ?
O2 Cd1 O2 120.03(6) . 2_756 ?
O2 Cd1 O2 149.70(14) 3_756 2_756 ?
C11 O1 Cd1 93.1(4) . . ?
C10 N4 Cd1 174.9(5) . . ?
C6 N3 H3A 121(4) . . ?
C6 N3 H3A 121(4) . 4_565 ?
H3A N3 H3A 113(7) . 4_565 ?
C1 N1 Cd1 115.0(3) . . ?
C1 N1 H1A 120(3) . . ?
Cd1 N1 H1A 97(3) . . ?
C1 N1 H1A 120(3) . 4_565 ?
Cd1 N1 H1A 97(3) . 4_565 ?
H1A N1 H1A 104(6) . 4_565 ?
N4 C10 C9 179.8(7) . . ?
C8 C9 C8 118.7(5) 4_565 . ?
C8 C9 C10 120.6(3) 4_565 . ?
C8 C9 C10 120.6(3) . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
N3 C6 C7 120.9(3) . 4_565 ?
N3 C6 C7 120.9(3) . . ?
C7 C6 C7 118.2(5) 4_565 . ?
C2 C1 C2 119.9(5) 4_565 . ?
C2 C1 N1 120.0(3) 4_565 . ?
C2 C1 N1 120.0(3) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C3 119.5(5) . 4_565 ?
C3 C4 C5 120.3(3) . . ?
C3 C4 C5 120.3(3) 4_565 . ?
N2 C5 C4 178.8(8) . . ?
O1 C11 O1 121.2(7) 4_565 . ?
O1 C11 C12 119.4(3) 4_565 . ?
O1 C11 C12 119.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5(9) . 4_565 ?
H12A C12 H12A 55.9 . 4_565 ?
H12B C12 H12A 141.1 . 4_565 ?
H12C C12 H12A 56.6 . 4_565 ?
C11 C12 H12B 109.5(9) . 4_565 ?
H12A C12 H12B 141.1 . 4_565 ?
H12B C12 H12B 56.6 . 4_565 ?
H12C C12 H12B 55.9 . 4_565 ?
H12A C12 H12B 109.5 4_565 4_565 ?
C11 C12 H12C 109.473(7) . 4_565 ?
H12A C12 H12C 56.6 . 4_565 ?
H12B C12 H12C 55.9 . 4_565 ?
H12C C12 H12C 141.1 . 4_565 ?
H12A C12 H12C 109.5 4_565 4_565 ?
H12B C12 H12C 109.5 4_565 4_565 ?
O2 C13 O2 120.4(4) 4_565 . ?
O2 C13 C14 119.8(2) 4_565 . ?
O2 C13 C14 119.8(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5(9) . 4_565 ?
H14A C14 H14A 55.3 . 4_565 ?
H14B C14 H14A 141.0 . 4_565 ?
H14C C14 H14A 57.2 . 4_565 ?
C13 C14 H14B 109.5(9) . 4_565 ?
H14A C14 H14B 141.0 . 4_565 ?
H14B C14 H14B 57.2 . 4_565 ?
H14C C14 H14B 55.3 . 4_565 ?
H14A C14 H14B 109.5 4_565 4_565 ?
C13 C14 H14C 109.471(9) . 4_565 ?
H14A C14 H14C 57.2 . 4_565 ?
H14B C14 H14C 55.3 . 4_565 ?
H14C C14 H14C 141.0 . 4_565 ?
H14A C14 H14C 109.5 4_565 4_565 ?
H14B C14 H14C 109.5 4_565 4_565 ?
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
O2 C13 1.251(3) . ?
O2 Cd1 2.457(2) . ?
O2 Cd1 2.494(3) 3_756 ?
Cd1 N4 2.367(4) . ?
Cd1 N1 2.388(5) . ?
Cd1 O1 2.448(3) 4_565 ?
Cd1 O1 2.448(3) . ?
O1 C11 1.237(5) . ?
N4 C10 1.133(7) . ?
N3 C6 1.376(8) . ?
N3 H3A 0.77(4) . ?
N3 H3A 0.77(4) 4_565 ?
N1 C1 1.412(7) . ?
N1 H1A 0.86(4) . ?
N1 H1A 0.86(4) 4_565 ?
N2 C5 1.144(8) . ?
C10 C9 1.440(7) . ?
C9 C8 1.379(5) 4_565 ?
C9 C8 1.379(5) . ?
C8 C7 1.361(5) . ?
C8 H8 0.9300 . ?
C7 C6 1.381(5) . ?
C7 H7 0.9300 . ?
C1 C2 1.382(5) 4_565 ?
C1 C2 1.382(5) . ?
C2 C3 1.379(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.425(9) . ?
C11 C12 1.486(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12A 0.96(4) 4_565 ?
C12 H12B 0.96(4) 4_565 ?
C12 H12C 0.9600 4_565 ?
C13 C14 1.499(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14A 0.96(4) 4_565 ?
C14 H14B 0.96(4) 4_565 ?
C14 H14C 0.9600 4_565 ?
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 O1 0.86(4) 2.16(4) 3.016(4) 169(4) 3_756
N3 H3A O1 0.77(4) 2.28(4) 3.036(5) 166(5) 3_755
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
C8 C9 C8 C7 0.1(10) 4_565 . . . ?
C10 C9 C8 C7 -177.4(5) . . . . ?
C9 C8 C7 C6 1.3(9) . . . . ?
C8 C7 C6 N3 -179.9(6) . . . . ?
C8 C7 C6 C7 -2.6(11) . . . 4_565 ?
Cd1 N1 C1 C2 -88.8(4) . . . 4_565 ?
Cd1 N1 C1 C2 88.8(4) . . . . ?
C2 C1 C2 C3 2.2(8) 4_565 . . . ?
N1 C1 C2 C3 -175.4(4) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 C3 -2.3(9) . . . 4_565 ?
C2 C3 C4 C5 178.2(5) . . . . ?
Cd1 O1 C11 O1 -5.1(7) . . . 4_565 ?
Cd1 O1 C11 C12 174.5(6) . . . . ?
Cd1 O2 C13 O2 -1.9(5) . . . 4_565 ?
Cd1 O2 C13 O2 -148.9(2) 3_756 . . 4_565 ?
Cd1 O2 C13 C14 179.8(5) . . . . ?
Cd1 O2 C13 C14 32.7(9) 3_756 . . . ?
