The cyclic dimer bis(μ~2~-4-sulfonatobenzoato)bis[(di-2-pyridylamine)copper(II)] trihydrate
Zhang, Li-Ping; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m1439–m1440; doi:10.1107/S1600536805020489

data_2206603
_publ_section_title
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 The cyclic dimer
 bis(\m~2~-4-sulfonatobenzoato)bis[(di-2-pyridylamine)copper(II)]
 trihydrate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1439
_journal_page_last               m1440
_journal_paper_doi               10.1107/S1600536805020489
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C7 H4 O5 S)2 (C10 H9 N3)2] , 3H2 O'
_chemical_formula_moiety         'C34 H26 Cu2 N6 O10 S2, 3H2 O'
_chemical_formula_sum            'C34 H32 Cu2 N6 O13 S2'
_chemical_formula_weight         923.86
_chemical_name_systematic
;
bis(\m~2~-4-sulfonatobenzoato)bis[(di-2-pyridylamine)copper(II)] trihydrate
;
_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           SHELXL97
_cell_angle_alpha                87.0270(10)
_cell_angle_beta                 85.5070(10)
_cell_angle_gamma                80.5520(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2409(5)
_cell_length_b                   9.8064(6)
_cell_length_c                   11.5670(7)
_cell_measurement_reflns_used    3422
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.5
_cell_volume                     918.53(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_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      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX 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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6651
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.8133
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.065
_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^)+(0.0638P)^2^+2.1586P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.154
_refine_ls_wR_factor_ref         0.157
_reflns_number_gt                2979
_reflns_number_total             3218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6023.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_geom_angle_publ_flag' tag value 'ye' was replaced with 'yes' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        918.50(10)
_cod_database_code               2206603
_cod_database_fobs_code          2206603