Structure of a V~2~Cu~2~S~4~ cubane-like cluster (Et~4~N)~2~[V~2~Cu~2~S~4~(S~2~CNMe~2~)~2~(SPh)~2~]
Yang, Y.; Liu, Q.; Acta Crystallographica Section C 49 (1993) 1623–1625; doi:10.1107/S0108270193002173

data_2001381
_publ_section_title
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 Structure of a V~2~Cu~2~S~4~ cubane-like cluster
 (Et~4~N)~2~[V~2~Cu~2~S~4~(S~2~CNMe~2~)~2~(SPh)~2~]
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1623
_journal_page_last               1625
_journal_paper_doi               10.1107/S0108270193002173
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '2(C8 H20 N1),C18 H22 Cu2 N2 S10 V2'
_chemical_formula_sum            'C34 H62 Cu2 N4 S10 V2'
_chemical_formula_weight         1076.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Cromer & Waber(1974)'
_cell_angle_alpha                90
_cell_angle_beta                 105.07(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.088(9)
_cell_length_b                   13.895(4)
_cell_length_c                   17.751(12)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     4784(4)
_diffrn_measurement_device       MSC/Rigaku
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4542
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.70
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.62
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     231
_refine_ls_number_reflns         1411
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = [\s^2^(F~o~)^2^+0.02(F~o~)^2^-1.0]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          1411
_reflns_number_total             1829
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1048.cif
_cod_data_source_block           ab1048_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(F~o~)^2^+0.02(F~o~)^2^-1.0]^-1^' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = [\s^2^(F~o~)^2^+0.02(F~o~)^2^-1.0]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4784.3
_cod_database_code               2001381