Tetra-μ-acetato-bis[(1,3-benzothiazole)copper(II)](<i>Cu</i>—<i>Cu</i>)
Hermle, Johannes; Meyer, Gerd; Acta Crystallographica Section E 67 (2011) m1089–; doi:10.1107/S1600536811027140

data_2231139
_publ_section_title
;
 Tetra-\m-acetato-bis[(1,3-benzothiazole)copper(II)](<i>Cu</i>---<i>Cu</i>)
;
_journal_coeditor_code           HG5042
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1089
_journal_paper_doi               10.1107/S1600536811027140
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C2 H3 O2)4 (C7 H5 N S)2]'
_chemical_formula_moiety         'C22 H22 Cu2 N2 O8 S2'
_chemical_formula_sum            'C22 H22 Cu2 N2 O8 S2'
_chemical_formula_weight         633.66
_chemical_name_systematic
;
Tetra-\m-acetato-bis[(1,3-benzothiazole)copper(II)](<i>Cu</i>---<i>Cu</i>)
;
_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                106.516(16)
_cell_angle_beta                 106.429(16)
_cell_angle_gamma                97.344(17)
_cell_formula_units_Z            1
_cell_length_a                   7.1850(10)
_cell_length_b                   8.1918(12)
_cell_length_c                   11.8265(16)
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.3
_cell_measurement_theta_min      3.8
_cell_volume                     623.49(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       Oscillation
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7525
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.8402
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE; Stoe & Cie, 1999)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                2092
_reflns_number_total             2784
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5042.cif
_cod_data_source_block           I
_cod_database_code               2231139
_cod_database_fobs_code          2231139