Substitution of bridging S2 ligands in the [Nb2(μ-S2)2]4+ core: a simple route to [Nb2(Se2)2]4+, [Nb2(S)(Te2)]4+ and [Nb2(S)2]4+
Sokolov, Maxim; Imoto, Hideo; Saito, Taro; Fedorov, Vladimir; Journal of the Chemical Society, Dalton Transactions  (1999) 85–; doi:10.1039/a806627b

data_7027090
_publ_section_title
;
 Substitution of bridging S2 ligands in the [Nb2(\m-S2)2]4+ core: a simple
 route to [Nb2(Se2)2]4+, [Nb2(S)(Te2)]4+ and [Nb2(S)2]4+
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              85
_journal_paper_doi               10.1039/a806627b
_journal_year                    1999
_chemical_formula_moiety         'C20 H28 Nb2 O8 S4 '
_chemical_formula_structural     '[Nb2 (S2)2 (CH3 CO CH CO CH3)4]'
_chemical_formula_sum            'C20 H28 Nb2 O8 S4'
_chemical_formula_weight         710.49
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Sun May  3 22:50:29 1998'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             ' May 7 1998'
_cell_angle_alpha                90
_cell_angle_beta                 121.036(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.923(3)
_cell_length_b                   7.868(3)
_cell_length_c                   17.819(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      10.6
_cell_volume                     2873.9(13)
_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
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00879
_diffrn_orient_matrix_UB_12      -0.08194
_diffrn_orient_matrix_UB_13      0.04778
_diffrn_orient_matrix_UB_21      0.00980
_diffrn_orient_matrix_UB_22      0.09704
_diffrn_orient_matrix_UB_23      0.04123
_diffrn_orient_matrix_UB_31      -0.04698
_diffrn_orient_matrix_UB_32      0.00491
_diffrn_orient_matrix_UB_33      -0.01753
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.111
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3634
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1432.00
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.327
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0396
_refine_ls_shift/esd_max         0.0292
_refine_ls_shift/esd_mean        0.0016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + (1/4)(0.003|Fo|)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0243
_reflns_number_observed          1917
_reflns_number_total             3547
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            806627Bsup1.cif
_cod_data_source_block           5
_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) +
(1/4)(0.003|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) + (1/4)(0.003|Fo|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2873(1)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C20 H28 Nb2 O8 S4 '
_cod_database_code               7027090