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_7024928
_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         'C21 H25 N2, C5 H5 Cl3 V'
_chemical_formula_sum            'C26 H30 Cl3 N2 V'
_chemical_formula_weight         527.81
_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
;
manual editing of the .cif file
created by SHELXTL Ver. 6.10
;
_audit_update_record
;
2009-10-29 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.543(6)
_cell_length_b                   14.710(3)
_cell_length_c                   14.792(3)
_cell_measurement_temperature    153(2)
_cell_volume                     6411(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scan
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12353
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                4594
_reflns_number_total             7233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922744j.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7024928