A twofold interpenetrating three-dimensional Cd^II^ coordination framework: poly[[μ~2~-1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene](μ~3~-5-nitrobenzene-1,3-dicarboxylato)cadmium(II)]
Li, Le; Tao, Jian-Qing; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614024206

data_2019713
_publ_section_title
;
 A twofold interpenetrating three-dimensional Cd^II^ coordination
 framework:
 poly[[\m~2~-1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene](\m~3~-5-nitrobenzene-1,3-dicarboxylato)cadmium(II)]
;
_journal_coeditor_code           FG3328
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614024206
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C8 H3 N O6) (C14 H14 N4)]'
_chemical_formula_moiety         'C22 H17 Cd N5 O6'
_chemical_formula_sum            'C22 H17 Cd N5 O6'
_chemical_formula_weight         559.80
_chemical_name_systematic
Poly[[\m~2~-1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene](\m~3~-5-nitrobenzene-1,3-dicarboxylato)cadmium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8377(14)
_cell_length_b                   18.664(2)
_cell_length_c                   9.8566(11)
_cell_measurement_temperature    296(2)
_cell_volume                     2164.2(4)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18306
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         1.731
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.799
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4242
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0282
_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/[\s^2^(Fo^2^)+(0.0270P)^2^+1.8751P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                3599
_reflns_number_total             4242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3328sup1.cf
_cod_data_source_block           I
_cod_database_code               2019713
_cod_database_fobs_code          2019713
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.824
_shelx_hkl_checksum              18591
_shelx_res_checksum              17828
_shelxl_version_number           20.13