Poly[aqua(μ~2~-benzene-1,4-dicarboxylato)(μ~2~-4,4'-bipyridine <i>N</i>,<i>N</i>'-dioxide)cadmium(II)], a threefold interpenetrating diamond net
Xu, Guohai; Xie, Yongrong; Acta Crystallographica Section C 66 (2010) m201–m203; doi:10.1107/S0108270110023553

data_2017765
_publ_section_title
;
 Poly[aqua(\m~2~-benzene-1,4-dicarboxylato)(\m~2~-4,4'-bipyridine
 <i>N</i>,<i>N</i>'-dioxide)cadmium(II)], a threefold interpenetrating
 diamond net
;
_journal_coeditor_code           SQ3245
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m201
_journal_page_last               m203
_journal_paper_doi               10.1107/S0108270110023553
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C10 H8 N2 O2) (H2 O)]'
_chemical_formula_moiety         'C18 H14 Cd N2 O7'
_chemical_formula_sum            'C18 H14 Cd N2 O7'
_chemical_formula_weight         482.71
_chemical_name_systematic
;
Poly[aqua(\m~2~-benzene-1,4-dicarboxylato)(\m~2~-4,4'-bipyridine
<i>N</i>,<i>N</i>'-dioxide)cadmium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 127.4510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1052(15)
_cell_length_b                   16.8934(18)
_cell_length_c                   8.8967(10)
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.18
_cell_volume                     1683.0(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (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 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4629
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+2.0359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1623
_reflns_number_total             1658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3245.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017765
_cod_database_fobs_code          2017765