A novel three-dimensional Cd^II^ coordination polymer: poly[[aquabis(2,2'-bipyridine)(μ~5~-pyrazol-1-ide-3,5-dicarboxylato)(μ~4~-pyrazol-1-ide-3,5-dicarboxylato)(μ~3~-pyrazole-3,5-dicarboxylato)tetracadmium(II)] dihydrate]
Fan, Chunhua; Yue, Yanfeng; Lu, Zhengliang; Acta Crystallographica Section C 68 (2012) m76–m79; doi:10.1107/S0108270112005525

data_2018408
_publ_section_title
;
 A novel three-dimensional Cd^II^ coordination polymer:
 poly[[aquabis(2,2'-bipyridine)(\m~5~-pyrazol-1-ide-3,5-dicarboxylato)(\m~4~-pyrazol-1-ide-3,5-dicarboxylato)(\m~3~-pyrazole-3,5-dicarboxylato)tetracadmium(II)]
 dihydrate]
;
_journal_coeditor_code           DT3011
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m76
_journal_page_last               m79
_journal_paper_doi               10.1107/S0108270112005525
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cd4 (C5 H2 N2 O4) (C5 H N2 O4)2 (C10 H8 N2)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C35 H22 Cd4 N10 O13, 2(H2 O)'
_chemical_formula_sum            'C35 H26 Cd4 N10 O15'
_chemical_formula_weight         1276.26
_chemical_name_systematic
;
poly[[aquabis(2,2'-bipyridine)(\m~5~-pyrazol-1-ide-3,5-dicarboxylato)(\m~4~-
pyrazol-1-ide-3,5-dicarboxylato)(\m~3~-pyrazole-3,5-
dicarboxylato)tetracadmium(II)] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 109.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.574(3)
_cell_length_b                   16.197(3)
_cell_length_c                   16.928(3)
_cell_measurement_reflns_used    49694
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.26
_cell_volume                     4032.4(15)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'XP IN SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38399
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9211
_refine_ls_number_restraints     656
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+6.8969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                8760
_reflns_number_total             9211
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dt3011.cif
_cod_data_source_block           I
_cod_original_cell_volume        4032.3(14)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018408
_cod_database_fobs_code          2018408