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_7033631
_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            'C91 H72 N3 O0.25 P4 S6 Se3 V2'
_chemical_formula_weight         1866.52
_chemical_name_common            '[V2(PS3)2(mu-Se2)(mu-Se)][PPh4]2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                90.00
_cell_angle_beta                 99.212(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.551(19)
_cell_length_b                   13.683(11)
_cell_length_c                   27.38(2)
_cell_measurement_reflns_used    8083
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.30
_cell_volume                     8709(12)
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61983
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4179
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            reddish-purple
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         21294
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0712P)^2^+12.4001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                11361
_reflns_number_total             21294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03934c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        8710(12)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7033631