Hexa-μ-chloro-μ~4~-oxo-tetrakis[(4,5-dihydro-2-methyl-1,2-thiazole-κ<i>N</i>)copper(II)]
Bolos, C. A.; Christidis, P. C.; Acta Crystallographica Section C 58 (2002) m29–m30; doi:10.1107/S0108270101016870

data_2012450
_publ_section_title
Hexa-\m-chloro-\m~4~-oxo-tetrakis[(4,5-dihydro-2-methyl-1,2-thiazole-\k<i>N</i>)copper(II)]
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m29
_journal_page_last               m30
_journal_paper_doi               10.1107/S0108270101016870
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C16 H28 Cl6 Cu4 N4 O S4'
_chemical_formula_sum            'C16 H28 Cl6 Cu4 N4 O S4'
_chemical_formula_weight         887.52
_chemical_name_systematic
;
 \m~4~-oxo-hexa-\m-chloro-tetrakis[(2-methyl-2-thiazoline)copper(II)]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3705(18)
_cell_length_b                   14.903(2)
_cell_length_c                   20.375(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.48
_cell_measurement_theta_min      8.17
_cell_volume                     3149.0(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Upgraded Philips PW1100'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .1014
_diffrn_reflns_av_sigmaI/netI    .1642
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5588
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_T_max  .652
_exptl_absorpt_correction_T_min  .448
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   'EMPIR (Stoe & Cie, 1988)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      1.87
_exptl_crystal_density_method    'flotation in a mixture of CCl~4~/CH~3~I'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .04
_refine_diff_density_max         .714
_refine_diff_density_min         -.597
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .901
_refine_ls_R_factor_all          .1708
_refine_ls_R_factor_gt           .0635
_refine_ls_shift/su_max          .020
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0540P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1033
_refine_ls_wR_factor_ref         .1270
_reflns_number_gt                1273
_reflns_number_total             2775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1502.cif
_cod_data_source_block           I
_cod_original_cell_volume        3148.9(9)
_cod_database_code               2012450