A fourfold interpenetrating three-dimensional cadmium(II) coordination polymer: synthesis, crystal structure and physical properties
Wu, Ji-Pei; Cheng, Yi-Chuan; Lu, Lei; Wang, Jun; Qiao, Shan-Bao; Acta Crystallographica Section C 77 (2021) 257–261; doi:10.1107/S2053229621004642

data_2022376
_publ_section_title
;
 A fourfold interpenetrating three-dimensional cadmium(II) coordination
 polymer: synthesis, crystal structure and physical properties
;
_journal_coeditor_code           OV3147
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              257
_journal_page_last               261
_journal_paper_doi               10.1107/S2053229621004642
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cd (C12 H6 O4) (C20 H18 N4 O)]'
_chemical_formula_moiety         'C32 H24 Cd N4 O5'
_chemical_formula_sum            'C32 H24 Cd N4 O5'
_chemical_formula_weight         656.96
_chemical_name_systematic
;Poly[{\m-bis[4-(2-methylimidazol-1-yl)phenyl]
ether-\k^2^<i>N</i>^3^:<i>N</i>^3'^}(\m-naphthalene-1,4-dicarboxylato-\k^3^<i>O</i>^1^:<i>O</i>^4^,<i>O</i>^4'^)cadmium(II)]
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6631(6)
_cell_length_b                   10.6631(6)
_cell_length_c                   25.203(2)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.70
_cell_volume                     2865.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and TOPOS (Blatov & Shevchenko, 2006)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0247
_diffrn_reflns_av_unetI/netI     0.0073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            183838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.701
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.349
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2652 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al</i>., 2013)
;
_refine_ls_abs_structure_Flack   -0.009(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0312P)^2^+1.7950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                5479
_reflns_number_total             5614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3147sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022376.cif.'
_cod_original_cell_volume        2865.6(4)
_cod_database_code               2022376
_cod_database_fobs_code          2022376
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.861
_shelx_hkl_checksum              62097
_shelx_res_checksum              35716
_shelxl_version_number           2.014