Bis{μ-2-[(<i>E</i>)-(3,5-dibromo-2-oxidophenyl)methyleneamino]ethanesulfonato-κ^3^<i>N</i>,<i>O,O</i>':κ<i>O</i>''}bis[methanolcopper(II)]
Chen, Xian-Ming; Zhang, Shu-Hua; Yang, Yan; Acta Crystallographica Section E 63 (2007) m1317–m1318; doi:10.1107/S1600536807015905

data_2213128
_publ_section_title
Bis{\m-2-[(<i>E</i>)-(3,5-dibromo-2-oxidophenyl)methyleneamino]ethanesulfonato-\k^3^<i>N</i>,<i>O,O</i>':\k<i>O</i>''}bis[methanolcopper(II)]
_journal_coeditor_code           BI2166
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1317
_journal_page_last               m1318
_journal_paper_doi               10.1107/S1600536807015905
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C9 H7 Br2 N1 O4 S1)2 (C1 H4 O)2]'
_chemical_formula_moiety         'C20 H22 Br4 Cu2 N2 O10 S2'
_chemical_formula_sum            'C20 H22 Br4 Cu2 N2 O10 S2'
_chemical_formula_weight         961.24
_chemical_name_systematic
;
Bis{2-[(E)-(3,5-dibromo-2-oxidophenyl)methyleneamino]ethanesulfonato-
\k^3^N,O.O':O''}bis[methanolcopper(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                87.97(3)
_cell_angle_beta                 88.26(3)
_cell_angle_gamma                74.02(3)
_cell_formula_units_Z            1
_cell_length_a                   5.2800(10)
_cell_length_b                   9.374(2)
_cell_length_c                   14.785(3)
_cell_measurement_reflns_used    182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.61
_cell_volume                     702.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3971
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.403
_exptl_absorpt_correction_T_max  0.228
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.628
_refine_diff_density_min         -1.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0706
_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^)+(0.1257P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                1583
_reflns_number_total             2473
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        702.8(2)
_cod_database_code               2213128
_cod_database_fobs_code          2213128