<i>catena</i>-Poly[[hexakis(1<i>H</i>-benzimidazole)bis(μ^2^-5-sulfonatosalicylato)tricopper(II)] octahydrate]
Fan, Sai-Rong; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m2080–m2082; doi:10.1107/S160053680503000X

data_2207113
_publ_section_title
;<i>catena</i>-Poly[[hexakis(1<i>H</i>-benzimidazole)bis(\m^2^-5-sulfonatosalicylato)tricopper(II)]
 octahydrate]
;
_journal_coeditor_code           YA6263
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2080
_journal_page_last               m2082
_journal_paper_doi               10.1107/S160053680503000X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu3 (C7 H6 N2)6 (C7 H3 S O6)2], 8H2 O'
_chemical_formula_moiety         'C56 H42 Cu3 N12 O12 S2, 8H2 O'
_chemical_formula_sum            'C56 H58 Cu3 N12 O20 S2'
_chemical_formula_weight         1473.88
_chemical_name_systematic
;
 ?
;
_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                99.3020(10)
_cell_angle_beta                 93.6900(10)
_cell_angle_gamma                107.1550(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1489(6)
_cell_length_b                   11.9699(6)
_cell_length_c                   12.5693(6)
_cell_measurement_reflns_used    5186
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.2
_cell_volume                     1570.48(14)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11391
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.16
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             755
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5475
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.21
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+6.6709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.159
_refine_ls_wR_factor_ref         0.161
_reflns_number_gt                5149
_reflns_number_total             5475
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6263.cif
_cod_data_source_block           I
_cod_database_code               2207113
_cod_database_fobs_code          2207113