#------------------------------------------------------------------------------
#$Date: 2024-05-22 04:54:40 +0300 (Wed, 22 May 2024) $
#$Revision: 291981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023138.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023138
loop_
_publ_author_name
'Theppitak, Chatphorn'
'Laksee, Sakchai'
'Chainok, Kittipong'
_publ_section_title
;
 Synthesis, crystal structure and properties of
 poly[di-\m3-chlorido-di-\m2-chlorido-bis[4-methyl-N-(pyridin-2-ylmethylidene)aniline]dicadmium(II)]
;
_journal_coeditor_code           WM5718
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024004274
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cd2 Cl4 (C13 H12 N2)]'
_chemical_formula_moiety         'C13 H12 Cd2 Cl4 N2'
_chemical_formula_sum            'C13 H12 Cd2 Cl4 N2'
_chemical_formula_weight         562.85
_chemical_name_systematic
Poly[di-μ₃-chlorido-di-μ₂-chlorido-[4-methyl-N-(pyridin-2-ylmethylidene)aniline]dicadmium(II)]
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_cell_angle_alpha                107.5660(10)
_cell_angle_beta                 100.5230(10)
_cell_angle_gamma                106.7990(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8597(2)
_cell_length_b                   10.8855(4)
_cell_length_c                   12.8106(5)
_cell_measurement_reflns_used    1412
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      3.157
_cell_volume                     834.02(5)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX4 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
Olex2 1.5-alpha (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5-alpha (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/4 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20153
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         3.157
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.182
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0303
_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)+(0.0267P)²+0.7296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                2553
_reflns_number_total             3418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5718.cif
_cod_data_source_block           I
_cod_database_code               2023138
_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   0.598
_shelx_estimated_absorpt_t_max   0.664
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.43896(5) 0.25775(3) 0.19523(2) 0.03039(10) Uani d 1 . .
Cd Cd2 -0.17441(5) 0.09278(3) 0.07673(2) 0.03114(10) Uani d 1 . .
Cl Cl1 0.11124(16) 0.18034(11) 0.27038(9) 0.0364(3) Uani d 1 . .
Cl Cl3 0.46812(15) 0.00951(10) 0.13602(8) 0.0274(2) Uani d 1 . .
Cl Cl4 0.76831(17) 0.31838(11) 0.11374(9) 0.0369(3) Uani d 1 . .
Cl Cl2 0.15327(15) 0.15624(10) -0.01197(8) 0.0294(2) Uani d 1 . .
N N1 0.4732(6) 0.4839(3) 0.2237(3) 0.0345(8) Uani d 1 . .
N N2 0.6415(5) 0.3967(3) 0.3893(3) 0.0298(8) Uani d 1 . .
C C1 0.4082(8) 0.5310(5) 0.1449(4) 0.0456(12) Uani d 1 . .
H H1 0.322184 0.467069 0.072599 0.055 Uiso calc 1 . .
C C2 0.4618(8) 0.6699(5) 0.1650(4) 0.0522(13) Uani d 1 . .
H H2 0.415590 0.698893 0.107078 0.063 Uiso calc 1 . .
C C3 0.5849(8) 0.7646(5) 0.2725(5) 0.0525(13) Uani d 1 . .
H H3 0.622400 0.859025 0.288606 0.063 Uiso calc 1 . .
C C4 0.6520(7) 0.7183(5) 0.3561(4) 0.0424(11) Uani d 1 . .
H H4 0.733459 0.780776 0.429718 0.051 Uiso calc 1 . .
C C5 0.5963(6) 0.5771(4) 0.3286(3) 0.0322(10) Uani d 1 . .
C C6 0.6732(6) 0.5254(4) 0.4146(4) 0.0334(10) Uani d 1 . .
H H6 0.746876 0.587535 0.489373 0.040 Uiso calc 1 . .
C C7 0.7158(6) 0.3456(4) 0.4728(3) 0.0303(9) Uani d 1 . .
C C8 0.8273(7) 0.4274(5) 0.5868(4) 0.0365(10) Uani d 1 . .
H H8 0.863455 0.522899 0.613147 0.044 Uiso calc 1 . .
C C9 0.8839(7) 0.3655(5) 0.6609(4) 0.0416(11) Uani d 1 . .
H H9 0.959473 0.421358 0.736998 0.050 Uiso calc 1 . .
C C10 0.8331(7) 0.2238(5) 0.6266(4) 0.0427(11) Uani d 1 . .
C C11 0.7295(9) 0.1463(5) 0.5128(4) 0.0563(14) Uani d 1 . .
H H11 0.700061 0.051484 0.485576 0.068 Uiso calc 1 . .
C C12 0.6677(8) 0.2051(5) 0.4378(4) 0.0512(14) Uani d 1 . .
H H12 0.591889 0.148618 0.361789 0.061 Uiso calc 1 . .
C C13 0.8854(9) 0.1584(6) 0.7100(5) 0.0617(15) Uani d 1 . .
H H13A 0.989813 0.228147 0.779111 0.093 Uiso calc 1 . .
H H13B 0.941330 0.089598 0.676953 0.093 Uiso calc 1 . .
H H13C 0.758629 0.115638 0.727315 0.093 Uiso calc 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Cd1 Cl3 . . 93.00(3) ?
Cl1 Cd1 Cl4 . . 176.14(3) ?
Cl1 Cd1 Cl2 . . 86.03(3) ?
Cl3 Cd1 Cl2 . . 85.58(3) ?
Cl4 Cd1 Cl3 . . 83.17(3) ?
Cl4 Cd1 Cl2 . . 93.13(3) ?
N1 Cd1 Cl1 . . 100.54(9) ?
N1 Cd1 Cl3 . . 166.29(9) ?
N1 Cd1 Cl4 . . 83.26(9) ?
N1 Cd1 Cl2 . . 93.16(9) ?
N1 Cd1 N2 . . 72.51(12) ?
N2 Cd1 Cl1 . . 87.37(8) ?
N2 Cd1 Cl3 . . 110.60(9) ?
N2 Cd1 Cl4 . . 94.46(8) ?
N2 Cd1 Cl2 . . 162.83(8) ?
Cl1 Cd2 Cl3 . 1_455 100.81(3) ?
Cl1 Cd2 Cl3 . 2 176.84(3) ?
Cl1 Cd2 Cl2 . 2 93.06(3) ?
Cl1 Cd2 Cl2 . . 86.45(3) ?
Cl3 Cd2 Cl3 1_455 2 81.21(3) ?
Cl3 Cd2 Cl2 1_455 . 172.42(3) ?
Cl4 Cd2 Cl1 1_455 . 94.45(4) ?
Cl4 Cd2 Cl3 1_455 1_455 85.18(3) ?
Cl4 Cd2 Cl3 1_455 2 88.13(3) ?
Cl4 Cd2 Cl2 1_455 2 172.49(3) ?
Cl4 Cd2 Cl2 1_455 . 96.53(3) ?
Cl2 Cd2 Cl3 2 2 84.37(3) ?
Cl2 Cd2 Cl3 2 1_455 93.30(3) ?
Cl2 Cd2 Cl3 . 2 91.45(3) ?
Cl2 Cd2 Cl2 2 . 84.04(3) ?
Cd2 Cl1 Cd1 . . 95.92(4) ?
Cd1 Cl3 Cd2 . 1_655 93.50(3) ?
Cd1 Cl3 Cd2 . 2 93.98(3) ?
Cd2 Cl3 Cd2 1_655 2 98.79(3) ?
Cd2 Cl4 Cd1 1_655 . 97.59(4) ?
Cd1 Cl2 Cd2 . . 91.47(3) ?
Cd2 Cl2 Cd1 2 . 96.07(3) ?
Cd2 Cl2 Cd2 2 . 95.96(3) ?
C1 N1 Cd1 . . 126.8(3) ?
C1 N1 C5 . . 118.1(4) ?
C5 N1 Cd1 . . 114.5(3) ?
C6 N2 Cd1 . . 113.0(3) ?
C6 N2 C7 . . 121.8(3) ?
C7 N2 Cd1 . . 125.1(2) ?
N1 C1 H1 . . 118.4 ?
N1 C1 C2 . . 123.2(4) ?
C2 C1 H1 . . 118.4 ?
C1 C2 H2 . . 120.7 ?
C3 C2 C1 . . 118.6(5) ?
C3 C2 H2 . . 120.7 ?
C2 C3 H3 . . 120.4 ?
C2 C3 C4 . . 119.3(5) ?
C4 C3 H3 . . 120.4 ?
C3 C4 H4 . . 120.6 ?
C3 C4 C5 . . 118.8(4) ?
C5 C4 H4 . . 120.6 ?
N1 C5 C4 . . 122.0(4) ?
N1 C5 C6 . . 118.1(4) ?
C4 C5 C6 . . 119.9(4) ?
N2 C6 C5 . . 121.6(4) ?
N2 C6 H6 . . 119.2 ?
C5 C6 H6 . . 119.2 ?
C8 C7 N2 . . 124.5(4) ?
C12 C7 N2 . . 117.3(4) ?
C12 C7 C8 . . 118.2(4) ?
C7 C8 H8 . . 120.3 ?
C9 C8 C7 . . 119.3(4) ?
C9 C8 H8 . . 120.3 ?
C8 C9 H9 . . 118.6 ?
C8 C9 C10 . . 122.8(4) ?
C10 C9 H9 . . 118.6 ?
C9 C10 C13 . . 121.8(4) ?
C11 C10 C9 . . 116.5(4) ?
C11 C10 C13 . . 121.7(5) ?
C10 C11 H11 . . 119.1 ?
C10 C11 C12 . . 121.7(5) ?
C12 C11 H11 . . 119.1 ?
C7 C12 C11 . . 121.3(4) ?
C7 C12 H12 . . 119.3 ?
C11 C12 H12 . . 119.3 ?
C10 C13 H13A . . 109.5 ?
C10 C13 H13B . . 109.5 ?
C10 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 Cl1 . 2.6221(11) ?
Cd1 Cl3 . 2.6548(10) ?
Cd1 Cl4 . 2.6543(11) ?
Cd1 Cl2 . 2.6805(10) ?
Cd1 N1 . 2.311(3) ?
Cd1 N2 . 2.378(3) ?
Cd2 Cl1 . 2.5729(10) ?
Cd2 Cl3 2 2.7555(10) ?
Cd2 Cl3 1_455 2.6874(10) ?
Cd2 Cl4 1_455 2.5165(11) ?
Cd2 Cl2 . 2.7074(11) ?
Cd2 Cl2 2 2.6404(10) ?
N1 C1 . 1.327(5) ?
N1 C5 . 1.348(5) ?
N2 C6 . 1.281(5) ?
N2 C7 . 1.426(5) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.377(6) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.374(7) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.375(7) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.385(6) ?
C5 C6 . 1.463(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.388(6) ?
C7 C12 . 1.375(6) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.381(6) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.385(6) ?
C10 C11 . 1.369(6) ?
C10 C13 . 1.497(6) ?
C11 H11 . 0.9300 ?
C11 C12 . 1.376(6) ?
C12 H12 . 0.9300 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cd1 N1 C1 C2 . . . . -170.1(4) ?
Cd1 N1 C5 C4 . . . . 173.0(3) ?
Cd1 N1 C5 C6 . . . . -6.4(5) ?
Cd1 N2 C6 C5 . . . . -2.2(5) ?
Cd1 N2 C7 C8 . . . . -177.5(3) ?
Cd1 N2 C7 C12 . . . . 0.5(5) ?
N1 C1 C2 C3 . . . . -1.4(8) ?
N1 C5 C6 N2 . . . . 6.0(6) ?
N2 C7 C8 C9 . . . . 177.5(4) ?
N2 C7 C12 C11 . . . . -178.8(5) ?
C1 N1 C5 C4 . . . . 1.2(6) ?
C1 N1 C5 C6 . . . . -178.3(4) ?
C1 C2 C3 C4 . . . . 0.5(8) ?
C2 C3 C4 C5 . . . . 1.1(7) ?
C3 C4 C5 N1 . . . . -2.0(7) ?
C3 C4 C5 C6 . . . . 177.4(4) ?
C4 C5 C6 N2 . . . . -173.4(4) ?
C5 N1 C1 C2 . . . . 0.6(7) ?
C6 N2 C7 C8 . . . . -0.1(6) ?
C6 N2 C7 C12 . . . . 178.0(4) ?
C7 N2 C6 C5 . . . . -179.9(4) ?
C7 C8 C9 C10 . . . . -0.4(7) ?
C8 C7 C12 C11 . . . . -0.6(8) ?
C8 C9 C10 C11 . . . . 2.6(7) ?
C8 C9 C10 C13 . . . . -176.4(4) ?
C9 C10 C11 C12 . . . . -3.8(8) ?
C10 C11 C12 C7 . . . . 2.9(9) ?
C12 C7 C8 C9 . . . . -0.6(7) ?
C13 C10 C11 C12 . . . . 175.2(5) ?
