Chloro(<i>p</i>-tolylimido-κ<i>N</i>)[<i>N</i>,<i>N</i>'-(trimethylsilyl)ferrocene-1,1'-diaminato-κ^2^<i>N</i>,<i>N</i>']vanadium(V)
Westmoreland, Ian; Arnold, John; Acta Crystallographica Section E 62 (2006) m2272–m2273; doi:10.1107/S1600536806032648

data_2210408
_publ_section_title
Chloro(<i>p</i>-tolylimido-\k<i>N</i>)[<i>N</i>,<i>N</i>'-(trimethylsilyl)ferrocene-1,1'-diaminato-\k^2^<i>N</i>,<i>N</i>']vanadium(V)
_journal_coeditor_code           WM2041
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2272
_journal_page_last               m2273
_journal_paper_doi               10.1107/S1600536806032648
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe V (C7 H7 N) (C8 H13 N Si)2 Cl]'
_chemical_formula_moiety         'C23 H33 Cl Fe N3 Si2 V'
_chemical_formula_sum            'C23 H33 Cl Fe N3 Si2 V'
_chemical_formula_weight         549.95
_chemical_name_systematic
;
Chloro(p-tolylimido-\kN)[N,N'-(trimethylsilyl)ferrocene-1,1'-
diaminato-\k^2^N,N']vanadium(V)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9810(10)
_cell_length_b                   15.4230(10)
_cell_length_c                   11.3884(8)
_cell_measurement_reflns_used    3806
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      3.3
_cell_volume                     2631.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 1998)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11979
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.547
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1752
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0373
_refine_ls_wR_factor_ref         0.0345
_reflns_number_gt                1752
_reflns_number_total             2332
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2041.cif
_cod_data_source_block           II
_cod_original_cell_volume        2631.4(3)
_cod_original_sg_symbol_H-M      'P n m a    '
_cod_database_code               2210408
_cod_database_fobs_code          2210408