A new one-dimensional Cd^II^ coordination polymer incorporating 2,2'-(1,2-phenylene)bis(1<i>H</i>-imidazole-4,5-dicarboxylate)
Liu, Yan-Ju; Cheng, Di; Li, Ya-Xue; Zhang, Jun-Di; Yang, Huai-Xia; Acta Crystallographica Section C 74 (2018) 1128–1132; doi:10.1107/S2053229618012603

data_2021226
_publ_section_title
;
 A new one-dimensional Cd^II^ coordination polymer incorporating
 2,2'-(1,2-phenylene)bis(1<i>H</i>-imidazole-4,5-dicarboxylate)
;
_journal_coeditor_code           OV3115
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1128
_journal_page_last               1132
_journal_paper_doi               10.1107/S2053229618012603
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cd (C16 H6 N4 O8)0.5 (H2 O1)2]'
_chemical_formula_moiety         'C8 H7 Cd N2 O6'
_chemical_formula_sum            'C8 H7 Cd N2 O6'
_chemical_formula_weight         339.56
_chemical_name_systematic
<i>catena</i>-Poly[[diaquacadmium(II)]-\m~3~-2,2'-(1,2-phenylene)bis(1<i>H</i>-imidazole-4,5-dicarboxylato)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.496(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9340(9)
_cell_length_b                   15.213(2)
_cell_length_c                   9.6882(13)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.56
_cell_volume                     984.8(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27661
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_T_max  0.7750
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0364P)^2^+3.2877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                2160
_reflns_number_total             2353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3115sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021226.cif.'
_cod_database_code               2021226
_cod_database_fobs_code          2021226
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.775
_shelx_hkl_checksum              91605
_shelx_res_checksum              71984