A novel two-dimensional cadmium(II) complex: poly[diaquatris(μ~4~-cyclohexane-1,4-dicarboxylato)bis[2-(pyridin-4-yl)-1<i>H</i>-benzimidazole]tricadmium(II)
Yang, Xiu-Hong; Yang, Ming-Xing; Chen, Li-Juan; Guo, Jing; Lin, Shen; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615005823

data_2019928
_publ_section_title
;
 A novel two-dimensional cadmium(II) complex:
 poly[diaquatris(\m~4~-cyclohexane-1,4-dicarboxylato)bis[2-(pyridin-4-yl)-1<i>H</i>-benzimidazole]tricadmium(II)
;
_journal_coeditor_code           LY3010
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615005823
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd3 (C8 H10 O4)3 (C12 H9 N3)2 (H2 O)2]'
_chemical_formula_moiety         'C48 H48 Cd3 N6 O14'
_chemical_formula_sum            'C48 H52 Cd3 N6 O14'
_chemical_formula_weight         1274.19
_chemical_name_systematic
Poly[diaquatris(\m~3~-cyclohexane-1,4-dicarboxylato)bis[2-(pyridin-4-yl)benzimidazole]tricadmium(II)
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.366(3)
_cell_length_b                   8.774(3)
_cell_length_c                   27.071(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.00
_cell_volume                     2412.9(13)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2007)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2007)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2007)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       'CCD Profile fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18383
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.987
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.5390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                4825
_reflns_number_total             5500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ly3010sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2412.9(12)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2019928
_cod_database_fobs_code          2019928