Simultaneous formation of both novel bis(μ-sulfur)- and bis(μ-oxo)bridged copper(II) dimers by reaction of N-benzoyl-N ′,N ′-dimethylthiourea (HL) with CuCl2. Syntheses, crystal structures and magnetic properties of [{CuL(HL)Cl}2] and [{CuL2}2] †
Che, De-Ji; Li, Gang; Yao, Xiao-Lan; Zhou, Da-Peng; Journal of the Chemical Society, Dalton Transactions  (1999) 2683–; doi:10.1039/a903517f

data_7027519
_publ_section_title
;
 Simultaneous formation of both novel bis(\m-sulfur)- and
 bis(\m-oxo)bridged copper(II) dimers by reaction of
 N-benzoyl-N&#x200A;&#x2032;,N&#x200A;&#x2032;-dimethylthiourea (HL) with
 CuCl2. Syntheses, crystal structures and magnetic properties of
 [{CuL(HL)Cl}2] and [{CuL2}2]&#x200A;&#x2020;
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2683
_journal_paper_doi               10.1039/a903517f
_journal_year                    1999
_chemical_formula_sum            'C40 H46 Cl2 Cu2 N8 O4 S4'
_chemical_formula_weight         1029.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.637(4)
_cell_length_b                   26.290(5)
_cell_length_c                   9.109(2)
_cell_measurement_reflns_used    188
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     5181.5(18)
_computing_cell_refinement       Raxis
_computing_data_collection       Raxis
_computing_data_reduction        Raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Rigaku raxis-IV'
_diffrn_measurement_method       'oscillation frame'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2825
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       needle
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.257
_refine_ls_goodness_of_fit_obs   1.312
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2825
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.312
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_obs          0.1070
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1945
_refine_ls_wR_factor_obs         0.1737
_reflns_number_observed          2114
_reflns_number_total             2825
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903517fsup1.cif
_cod_data_source_block           pccn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5181.4(18)
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7027519