Non-oxido divanadium(iv) and divanadium(v) thiolate complexes with a new type of chalcogenide bridging motif.
Wu, Hong-Ming; Chang, Ya-Ho; Tsai, Yi-Fang; Hsu, Kuei-Fang; Lee, Gene-Hsiang; Hsu, Hua-Fen; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4468–4473; doi:10.1039/c4dt03934c

data_7033633
_publ_section_title
;
 Non-oxido divanadium(iv) and divanadium(v) thiolate complexes with a new
 type of chalcogenide bridging motif.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4468
_journal_page_last               4473
_journal_paper_doi               10.1039/c4dt03934c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C57.4 H72 O0.85 P2 S6 Se3 Si6 V2'
_chemical_formula_weight         1537.15
_chemical_name_common            '[V2(PS3")2(mu-Se2)(mu-Se)]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-03-07 deposited with the CCDC.
2015-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                80.054(2)
_cell_angle_beta                 69.489(2)
_cell_angle_gamma                77.016(2)
_cell_formula_units_Z            2
_cell_length_a                   15.430(2)
_cell_length_b                   15.527(2)
_cell_length_c                   17.671(2)
_cell_measurement_reflns_used    4427
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.73
_cell_measurement_theta_min      2.14
_cell_volume                     3843.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45695
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            bluish-purple
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         18526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.2082
_reflns_number_gt                8406
_reflns_number_total             18526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03934c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033631--7033634.cif.
;
_cod_original_cell_volume        3843.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C57.40 H72 O0.85 P2 S6 Se3 Si6 V2'
_cod_database_code               7033633