Tetra-μ-acetato-κ^8^<i>O</i>:<i>O</i>'-bis[(2-amino-1,3-benzothiazole-κ<i>N</i>)copper(II)] butanol disolvate
Yi-Feng Sun; Jing-Rong Lu; Ze-Bao Zheng; Acta Crystallographica Section E 63 (2007) m1881–m1881; doi:10.1107/S1600536807027948

data_2214056
_publ_section_title
;Tetra-\m-acetato-\k^8^<i>O</i>:<i>O</i>'-bis[(2-amino-1,3-benzothiazole-\k<i>N</i>)copper(II)]
 butanol disolvate
;
_journal_coeditor_code           BI2187
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1881
_journal_page_last               m1881
_journal_paper_doi               10.1107/S1600536807027948
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C7 H6 N2 S)2] , 2C4 H10 O'
_chemical_formula_moiety         'C22 H24 Cu2 N4 O8 S2 , 2C4 H10 O'
_chemical_formula_sum            'C30 H44 Cu2 N4 O10 S2'
_chemical_formula_weight         811.89
_chemical_name_systematic
;
Tetra-\m-acetato-\k^8^O:O'-bis[(2-amino-1,3-benzothiazole-\kN)copper(II)]
butanol disolvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.242(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0998(17)
_cell_length_b                   11.465(2)
_cell_length_c                   16.514(3)
_cell_measurement_reflns_used    8320
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.16
_cell_volume                     1911.8(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20441
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3353
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0838
_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^)+(0.0643P)^2^+21.2639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2491
_reflns_number_gt                3000
_reflns_number_total             3353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2187.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214056
_cod_database_fobs_code          2214056