A two-dimensional layered Cd^II^ coordination polymer with a three-dimensional supramolecular architecture incorporating mixed multidentate <i>N</i>- and <i>O</i>-donor ligands
Huang, Qiu-Ying; Su, Ming-Yang; Meng, Xiang-Ru; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615009043

data_2019955
_publ_section_title
;
 A two-dimensional layered Cd^II^ coordination polymer with a
 three-dimensional supramolecular architecture incorporating mixed
 multidentate <i>N</i>- and <i>O</i>-donor ligands
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615009043
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cd (C4 H4 O4) (C9 H8 N6)]'
_chemical_formula_moiety         'C13 H12 Cd N6 O4'
_chemical_formula_sum            'C13 H12 Cd N6 O4'
_chemical_formula_weight         428.69
_chemical_name_systematic
Poly[bis{\m~2~-1-[(1<i>H</i>-benzimidazolyl)methyl]-1<i>H</i>-tetrazole-\k^2^<i>N</i>^3^:<i>N</i>^4^}(\m~4~-butanedioato-\k^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4'^)(\m~2~-butanedioato-\k^2^<i>O</i>^1^:<i>O</i>^4^)dicadmium]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.50(3)
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_cell_angle_gamma                101.40(3)
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_cell_length_b                   8.3516(17)
_cell_length_c                   11.604(2)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      1.8107
_cell_volume                     735.7(3)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_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  0.0201
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9080
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.881
_diffrn_reflns_theta_min         1.810
_exptl_absorpt_coefficient_mu    1.518
_exptl_absorpt_correction_T_max  0.8271
_exptl_absorpt_correction_T_min  0.7717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0214P)^2^+0.5546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                3336
_reflns_number_total             3480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3089sup1.cf
_cod_data_source_block           I
_cod_database_code               2019955
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.827
_shelx_hkl_checksum              93202
_shelx_res_checksum              97440
_cod_database_fobs_code 2019955