A new two-dimensional cadmium(II) coordination polymer based on the asymmetric dicarboxylic acid homophthalic acid: synthesis, structure and properties
Shen, Hong; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622008476

data_2022654
_publ_section_title
;
 A new two-dimensional cadmium(II) coordination polymer based on the
 asymmetric dicarboxylic acid homophthalic acid: synthesis, structure and
 properties
;
_journal_coeditor_code           DG3033
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622008476
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Cd (C9 H6 O4) (C20 H18 N4)0.5]'
_chemical_formula_moiety         'C19 H15 Cd N2 O4'
_chemical_formula_sum            'C19 H15 Cd N2 O4'
_chemical_formula_weight         447.74
_chemical_name_systematic
Poly[[\m~2~-4,4'-bis(2-methylimidazol-1-yl)biphenyl-\k^2^<i>N</i>^3^:<i>N</i>^3'^]bis[\m~3~-2-(2-carboxylatophenyl)acetato-\k^5^<i>O</i>,<i>O</i>':<i>O</i>',<i>O</i>'':<i>O</i>'']dicadmium(II)],
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 99.863(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5769(3)
_cell_length_b                   7.5529(4)
_cell_length_c                   18.5933(3)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.16
_cell_volume                     1740.11(11)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31753
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.615
_diffrn_reflns_theta_min         3.159
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+1.9250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                3423
_reflns_number_total             3997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3033sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022654
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.883
_shelx_hkl_checksum              28997
_shelx_res_checksum              3807
_shelxl_version_number           2.014
_cod_database_fobs_code 2022654