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_7027088
_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_structural     '[Nb2 S (Te2) (S2 C N (C2H5)2)4] C H Cl3'
_chemical_formula_sum            'C21 H41 Cl3 N4 Nb2 S9 Te2'
_chemical_formula_weight         1185.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed May  6 20:07:35 1998'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             'May 7 1998'
_cell_angle_alpha                97.61(3)
_cell_angle_beta                 110.81(2)
_cell_angle_gamma                78.40(3)
_cell_formula_units_Z            2
_cell_length_a                   13.030(3)
_cell_length_b                   14.391(5)
_cell_length_c                   12.053(4)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     2064.9(12)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'SIR92 (Altomare, A. et al. 1994)'
_diffrn_ambient_temperature      173.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06968
_diffrn_orient_matrix_UB_12      0.02364
_diffrn_orient_matrix_UB_13      0.01939
_diffrn_orient_matrix_UB_21      0.04324
_diffrn_orient_matrix_UB_22      -0.00691
_diffrn_orient_matrix_UB_23      0.08641
_diffrn_orient_matrix_UB_31      0.01442
_diffrn_orient_matrix_UB_32      0.06669
_diffrn_orient_matrix_UB_33      0.00839
_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  0.079
_diffrn_reflns_av_sigmaI/netI    0.201
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9893
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        -1.65
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.610
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1152.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.97
_refine_diff_density_min         -1.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.568
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0910
_refine_ls_shift/esd_max         0.0078
_refine_ls_shift/esd_mean        0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + (1/4)(0.004|Fo|)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0554
_reflns_number_observed          3191
_reflns_number_total             9476
_reflns_observed_criterion       >2.5sigma(I)
_cod_data_source_file            806627Bsup1.cif
_cod_data_source_block           3
_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)(0.004|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)(0.004|Fo|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2064(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C21 H41 Cl3 N4 Nb2 S9 Te2 '
_cod_database_code               7027088