<i>catena</i>-Poly[[[triaquacopper(II)]-μ-2,2'-bipyridine-3,3'-dicarboxylato-κ^3^<i>N</i>,<i>N</i>':<i>O</i>] monohydrate]
Wu, Qihui; Wang, Fuxiang; Jiang, Nanqing; Cao, Li; Pan, Qinhe; Acta Crystallographica Section E 67 (2011) m1710–m1711; doi:10.1107/S1600536811046423

data_2233032
_publ_section_title
;
 <i>catena</i>-Poly[[[triaquacopper(II)]-\m-2,2'-bipyridine-3,3'-dicarboxylato-\k^3^<i>N</i>,<i>N</i>':<i>O</i>]
 monohydrate]
;
_journal_coeditor_code           YK2027
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1710
_journal_page_last               m1711
_journal_paper_doi               10.1107/S1600536811046423
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C12 H6 N2 O4) (H2 O)3], H2 O'
_chemical_formula_moiety         'C12 H12 Cu N2 O7, H2 O'
_chemical_formula_sum            'C12 H14 Cu N2 O8'
_chemical_formula_weight         377.79
_chemical_name_systematic
;
<i>catena</i>-Poly[[[triaquacopper(II)]-\m-2,2'-bipyridine-3,3'-dicarboxylato-
\k^3^<i>N</i>,<i>N</i>':<i>O</i>] monohydrate]
;
_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                 96.848(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.950(4)
_cell_length_b                   9.161(4)
_cell_length_c                   15.974(7)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      0.992
_cell_volume                     1445.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10263
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0663P)^2^+0.4177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                2268
_reflns_number_total             3585
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        1445.7(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233032
_cod_database_fobs_code          2233032