Tris(<i>N</i>,<i>N</i>-diethyldithiocarbamato-<i>S</i>,<i>S</i>')vanadium(III)
Zhu, Hong-Ping; Deng, Yu-Heng; Huang, Xiao-Ying; Chen, Chang-Neng; Liu, Qiu-Tian; Acta Crystallographica Section C 53 (1997) 692–693; doi:10.1107/S0108270196015065

data_2006257
_publ_section_title
Tris(<i>N</i>,<i>N</i>-diethyldithiocarbamato-<i>S</i>,<i>S</i>')vanadium(III)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              692
_journal_page_last               693
_journal_paper_doi               10.1107/S0108270196015065
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[V (C5 H10 N1 S2)3]'
_chemical_formula_moiety         'C15 H30 N3 S6 V '
_chemical_formula_sum            'C15 H30 N3 S6 V'
_chemical_formula_weight         495.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography'
_cell_angle_alpha                90.
_cell_angle_beta                 103.060(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.7310(10)
_cell_length_b                   10.2940(10)
_cell_length_c                   17.2300(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     2372.4(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4432
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.92
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   'empirical via \y scans  (Fair, 1990)'
_exptl_crystal_colour            yellow--brown
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2417
_refine_ls_R_factor_obs          .0393
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0456
_reflns_number_observed          2417
_reflns_number_total             4267
_reflns_observed_criterion       I>3sigma(I)
_cod_data_source_file            ta1121.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' 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^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2372.350(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006257