Poly[aqua[μ~2~-1,4-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^](μ~2~-5-hydroxybenzene-1,3-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^)cadmium(II)], a twofold interpenetrated CdSO~4~-like metal‒organic polymer
Zhou, Shi; Li, Chuan-Bi; Wang, Qing-Wei; Ng, Seik Weng; Acta Crystallographica Section C 67 (2011) m224–m226; doi:10.1107/S010827011102083X

data_2018157
_publ_section_title
;
 Poly[aqua[\m~2~-1,4-bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m~2~-5-hydroxybenzene-1,3-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^)cadmium(II)],
 a twofold interpenetrated CdSO~4~-like metal--organic polymer
;
_journal_coeditor_code           SQ3290
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m224
_journal_page_last               m226
_journal_paper_doi               10.1107/S010827011102083X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C8 H4 O5) (C14 H14 N4) (H2 O)]'
_chemical_formula_moiety         'C22 H20 Cd N4 O6'
_chemical_formula_sum            'C22 H20 Cd N4 O6'
_chemical_formula_weight         548.82
_chemical_name_systematic
;
Poly[aqua[\m~2~-1,4-bis(imidazol-1-ylmethyl)benzene-
\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m~2~-5-hydroxybenzene-1,3-dicarboxylato-
\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^]cadmium(II)]
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 113.3540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5800(9)
_cell_length_b                   8.4221(6)
_cell_length_c                   11.6393(9)
_cell_measurement_reflns_used    2693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.10
_cell_volume                     1042.16(14)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6155
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.386
_refine_ls_abs_structure_details 'Flack (1983), <b>???? Friedel pairs</b>'
_refine_ls_abs_structure_Flack   -0.013(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0136P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                3404
_reflns_number_total             3693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3290.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2018157
_cod_database_fobs_code          2018157