Vanadium nitride functionalization and denitrogenation by carbon disulfide and dioxideElectronic supplementary information (ESI) available: synthetic, spectroscopic, analytical, and computational results for all new complexes. Fig. S1: frontier orbitals of model anions: See http://www.rsc.org/suppdata/cc/b1/b111550m/
Brask, Justin K.; Durà-Vilà, Víctor; Diaconescu, Paula L.; Cummins, Christopher C.; Chemical Communications  (2002) 902–; doi:10.1039/b111550m

data_7114401
_publ_section_title
;
 Vanadium nitride functionalization and denitrogenation by carbon
 disulfide and dioxideElectronic supplementary information (ESI)
 available: synthetic, spectroscopic, analytical, and computational
 results for all new complexes. Fig. S1: frontier orbitals of model
 anions: See http://www.rsc.org/suppdata/cc/b1/b111550m/
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              902
_journal_paper_doi               10.1039/b111550m
_journal_year                    2002
_chemical_formula_sum            'C36 H54 N3 S V'
_chemical_formula_weight         611.82
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.515(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.398(5)
_cell_length_b                   10.645(2)
_cell_length_c                   22.194(4)
_cell_measurement_temperature    183(2)
_cell_volume                     7168(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10185
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.2855
_exptl_absorpt_correction_T_min  0.2238
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.435
_refine_ls_goodness_of_fit_obs   1.441
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         3351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.440
_refine_ls_restrained_S_obs      1.441
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_obs          0.0873
_refine_ls_shift/esd_max         -0.805
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+59.2543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1606
_refine_ls_wR_factor_obs         0.1608
_reflns_number_observed          3301
_reflns_number_total             3352
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b111550m.txt
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+59.2543P] where P=(Fo^2^+2Fc^2^)/3'
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^2^)+(0.0001P)^2^+59.2543P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7168.1(21)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114401