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_7027518
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 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_moiety         'C20 H22 Cu N4 O2 S2 '
_chemical_formula_sum            'C20 H22 Cu N4 O2 S2'
_chemical_formula_weight         478.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Fri Jun 11 15:59:03 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 102.900(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.19(1)
_cell_length_b                   17.138(4)
_cell_length_c                   12.732(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     2167(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXISIV'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku fixed anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3764
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             988.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       0.004(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.249
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0385
_refine_ls_shift/esd_max         0.0020
_refine_ls_shift/esd_mean        0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00124|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0564
_reflns_number_observed          3005
_reflns_number_total             3764
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            903517fsup1.cif
_cod_data_source_block           che
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00124|Fo|^2^]' 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) + 0.00124|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2166(1)
_cod_original_sg_symbol_H-M      'P 21/n       '
_cod_original_formula_sum        'C20 H22 Cu N4 O2 S2 '
_cod_database_code               7027518