The synthesis and characterization of [IMesH](+)[(eta(3)-C(5)H(5))V(N)Cl(2)](-): An anionic vanadium(v) complex with a terminal nitrido ligand.
Johnson, Carl E.; Kysor, Everett A.; Findlater, Michael; Jasinski, Jerry P.; Metell, Andrew S.; Queen, Jonathan W.; Abernethy, Colin D.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3482–3488; doi:10.1039/b922744j

data_7024929
_publ_section_title
;
 The synthesis and characterization of
 [IMesH](+)[(eta(3)-C(5)H(5))V(N)Cl(2)](-): An anionic vanadium(v) complex
 with a terminal nitrido ligand.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3482
_journal_page_last               3488
_journal_paper_doi               10.1039/b922744j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C26 H30 Cl2 N3 V1'
_chemical_formula_sum            'C26 H30 Cl2 N3 V'
_chemical_formula_weight         506.39
_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
_audit_creation_date             06-08-13
_audit_creation_method           CRYSTALS_ver_12.84
_audit_update_record
;
2009-10-28 # Formatted by publCIF
;
_cell_angle_alpha                79.78(3)
_cell_angle_beta                 89.34(3)
_cell_angle_gamma                72.16(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3520(17)
_cell_length_b                   8.7980(18)
_cell_length_c                   18.550(4)
_cell_measurement_reflns_used    8857
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1275.6(5)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'ORTEP-3 For Windows (Farrugia L.J., 1997)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7456
_diffrn_reflns_theta_full        30.021
_diffrn_reflns_theta_max         30.021
_diffrn_reflns_theta_min         2.234
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.8109
_exptl_absorpt_correction_T_min  0.8009
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       -32(9)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9386
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          3.705321
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
53.1 87.8 52.0 21.3 4.69
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1000
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1000
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                6439
_reflns_number_total             7433
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            b922744j.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C26 H30 Cl2 N3 V1'
_cod_database_code               7024929