Synthesis, crystal structure and properties of poly[di-μ3-chlorido-di-μ2-chlorido-bis[4-methyl-N-(pyridin-2-ylmethylidene)aniline]dicadmium(II)]
Theppitak, Chatphorn; Laksee, Sakchai; Chainok, Kittipong; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024004274

data_2023138
_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-\m~3~-chlorido-di-\m~2~-chlorido-[4-methyl-<i>N</i>-(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 <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5-alpha (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (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       '\w and \f 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 <i>et al.</i>,  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/[\s^2^(Fo^2^)+(0.0267P)^2^+0.7296P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            wm5718.cif
_cod_data_source_block           I
_cod_database_code               2023138
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.664
_shelx_hkl_checksum              8150
_shelx_res_checksum              89152