A Transient Vanadium(III) Neopentylidene Complex. Redox Chemistry and Reactivity of the VCHtBu Functionality
Kilgore, Uriah J.; Sengelaub, Caitlin A.; Fan, Hongjun; Tomaszewski, John; Karty, Jonathan A.; Baik, Mu-Hyun; Mindiola, Daniel J.; Organometallics 28 (2009) 843–; doi:10.1021/om800800g

data_4068391
_publ_section_title
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 A Transient Vanadium(III) Neopentylidene Complex. Redox Chemistry and
 Reactivity of the V&#xE5FB;CHtBu Functionality
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_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              843
_journal_paper_doi               10.1021/om800800g
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C34 H59 N2 P2 Si V'
_chemical_formula_sum            'C34 H59 N2 P2 Si V'
_chemical_formula_weight         636.80
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6147(7)
_cell_length_b                   31.6104(19)
_cell_length_c                   11.6936(7)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      2.3
_cell_volume                     4272.1(4)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      15(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
'0.5 degree frames measured for 2 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44280
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28085
_diffrn_reflns_theta_full        19.93
_diffrn_reflns_theta_max         19.93
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         8025
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1164P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                6045
_reflns_number_total             8025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800800g_si_002.cif
_cod_data_source_block           08506
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4068391