Niobium and vanadium iminophosphinimide complexes.
Brask, J. K.; Fickes, M. G.; Sangtrirutnugul, P.; Durà-Vilà, V; Odom, A. L.; Cummins, C. C.; Chemical communications (Cambridge, England)  (2001) 1676–1677; doi:10.1039/b105584b

data_7125481
_publ_section_title
;
 Niobium and vanadium iminophosphinimide complexes.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1676
_journal_page_last               1677
_journal_paper_doi               10.1039/b105584b
_journal_year                    2001
_chemical_formula_sum            'C40 H63 N5 Nb P'
_chemical_formula_weight         737.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                106.92(4)
_cell_angle_beta                 90.52(6)
_cell_angle_gamma                114.37(4)
_cell_formula_units_Z            2
_cell_length_a                   10.584(7)
_cell_length_b                   12.626(10)
_cell_length_c                   17.968(13)
_cell_measurement_temperature    183(2)
_cell_volume                     2069(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6162
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.161
_refine_ls_goodness_of_fit_obs   1.211
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         3490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.337
_refine_ls_restrained_S_obs      1.211
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_obs          0.0736
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+13.1256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1678
_refine_ls_wR_factor_obs         0.1301
_reflns_number_observed          2885
_reflns_number_total             3802
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b105584b.txt
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+13.1256P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+13.1256P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2069.4(26)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7125481