The N,N′-bis(trimethylsilyl)pentafluorobenzamidinate ligand: enhanced ethene oligomerisation with a neutral V(iii) bis(benzamidinate) alkyl catalyst
Brussee, Edward A. C.; Meetsma, Auke; Hessen, Bart; Teuben, Jan H.; Chemical Communications  (2000) 497–; doi:10.1039/b000397m

data_7110852
_publ_section_title
;
 The N,N&#x2032;-bis(trimethylsilyl)pentafluorobenzamidinate ligand:
 enhanced ethene oligomerisation with a neutral V(iii) bis(benzamidinate)
 alkyl catalyst
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              497
_journal_paper_doi               10.1039/b000397m
_journal_year                    2000
_chemical_compound_source        'by syntheses'
_chemical_formula_moiety         'C33 H51 Cl N5 Si4 V'
_chemical_formula_sum            'C33 H51 Cl N5 Si4 V'
_chemical_formula_weight         716.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.778(1)
_cell_length_b                   17.918(1)
_cell_length_c                   21.623(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    130
_cell_measurement_theta_max      16.68
_cell_measurement_theta_min      16.06
_cell_volume                     8050.2(7)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD4-UNIX software Version 5.1, 1994'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics
;
 PLUTO (Meetsma, 1995) 
 ORTEP (Johnson, 1976)
 PLATON (Spek, 1994, 1996)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
;
 DIRDIF (Beurskens et al., 1994)
;
_diffrn_ambient_temperature      130
_diffrn_measurement_device_type
;
     Enraf Nonius CAD-4F diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_detector
;
     scintillation NaI crystal with photomultiplier
;
_diffrn_radiation_monochromator  'perpendicular mounted graphite'
_diffrn_radiation_source         'fine focus sealed Philips Mo tube '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8007
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization  effects, scale
 variation, but not for absorption and reduced to F~o~^2^
;
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.46
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colorless transparent'
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       paralleplepiped
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         .36
_refine_diff_density_min         -.29
_refine_diff_density_rms         .07
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         6875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+2.0] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                >2sigma(I)
_reflns_number_total             8007
_reflns_threshold_expression     5016
_cod_data_source_file            b000397msup1.cif
_cod_data_source_block           c33h51cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+2.0] 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^)+(0.0471P)^2^+2.0] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7110852