Poly[[diaqua-μ-1,2-benzene-1,2-dicarboxylato-μ-4,4'-bipyridine-copper(II)] dihydrate]: a two-dimensional copper(II) polymer
Xu, Han; Sun, Ran; Li, Yi-Zhi; Bai, Jun-Feng; Acta Crystallographica Section E 62 (2006) m1156–m1158; doi:10.1107/S1600536806014711

data_2208986
_publ_section_title
;
 Poly[[diaqua-\m-1,2-benzene-1,2-dicarboxylato-\m-4,4'-bipyridine-copper(II)]
 dihydrate]: a two-dimensional copper(II) polymer
;
_journal_coeditor_code           SA2002
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1156
_journal_page_last               m1158
_journal_paper_doi               10.1107/S1600536806014711
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C10 H8 N2) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C18 H16 Cu N2 O6, 2H2 O'
_chemical_formula_sum            'C18 H20 Cu N2 O8'
_chemical_formula_weight         455.90
_chemical_name_systematic
;
Poly[[diaqua-\m-1,2-benzene-1,2-dicarboxylato-\m-4,4'-bipyridinecopper(II)]
dihydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.707(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6963(6)
_cell_length_b                   11.1028(8)
_cell_length_c                   12.9739(8)
_cell_measurement_reflns_used    2114
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.63
_cell_volume                     922.25(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.628
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0541
_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^)+(0.068P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                1292
_reflns_number_total             1626
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sa2002.cif
_cod_data_source_block           I
_cod_original_cell_volume        922.25(11)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2208986
_cod_database_fobs_code          2208986