Bis(μ-4-sulfobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[aqua(2,2'-bipyridine-κ^2^<i>N,N</i>')copper(II)]
Fan, Sai-Rong; Xiao, Hong-Ping; Zhang, Li-Ping; Zhu, Long-Guan; Acta Crystallographica Section E 60 (2004) m1833–m1835; doi:10.1107/S1600536804028958

data_2204609
_publ_section_title
Bis(\m-4-sulfobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[aqua(2,2'-bipyridine-\k^2^<i>N,N</i>')copper(II)]
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1833
_journal_page_last               m1835
_journal_paper_doi               10.1107/S1600536804028958
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu2 (C7 H4 O5 S)2 (C10 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H28 Cu2 N4 O12 S2'
_chemical_formula_sum            'C34 H28 Cu2 N4 O12 S2'
_chemical_formula_weight         875.80
_chemical_name_systematic
Bis(\m-4-sulfobenzoato-\k^2^O:O')bis[aqua(2,2'-bipyridine-\k^2^N,N')copper(II)]
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.3060(10)
_cell_angle_beta                 112.3340(10)
_cell_angle_gamma                103.5660(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9013(6)
_cell_length_b                   10.2224(7)
_cell_length_c                   10.4902(7)
_cell_measurement_reflns_used    5311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.4
_cell_measurement_theta_min      4.2
_cell_volume                     849.36(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4512
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.8121
_exptl_absorpt_correction_T_min  0.5682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.3207P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2799
_reflns_number_total             3002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6171.cif
_cod_data_source_block           I
_cod_original_cell_volume        849.40(10)
_cod_database_code               2204609