Poly[aqua(μ~2~-4,4'-bipyridyl-κ^2^<i>N</i>:<i>N</i>')(μ~2~-3-phosphonatobenzenesulfonato-κ^2^<i>O</i>:<i>O</i>')copper(II)]
Du, Zi-Yi; Xie, Yong-Rong; Wen, He-Rui; Acta Crystallographica Section E 63 (2007) m2766–m2767; doi:10.1107/S1600536807050763

data_2215772
_publ_section_title
Poly[aqua(\m~2~-4,4'-bipyridyl-\k^2^<i>N</i>:<i>N</i>')(\m~2~-3-phosphonatobenzenesulfonato-\k^2^<i>O</i>:<i>O</i>')copper(II)]
_journal_coeditor_code           BH2137
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2766
_journal_page_last               m2767
_journal_paper_doi               10.1107/S1600536807050763
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C6 H5 O6 P S) (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C16 H15 Cu N2 O7 P S'
_chemical_formula_sum            'C16 H15 Cu N2 O7 P S'
_chemical_formula_weight         473.87
_chemical_name_systematic
;
Poly[aqua(\m~2~-4,4'-bipyridyl-\k^2^<i>N</i>:<i>N</i>')(\m~2~-3-\
phosphonatobenzenesulfonato-\k^2^<i>O</i>:<i>O</i>')copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.3310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9824(2)
_cell_length_b                   11.2924(3)
_cell_length_c                   15.1189(3)
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.31
_cell_volume                     1758.20(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
SHELXTL (Bruker, 2004) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9468
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       brick
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0375P)^2^+2.653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                2413
_reflns_number_total             3351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2137.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215772
_cod_database_fobs_code          2215772