Probing the Niobium Metallaaziridine Functionality
Mindiola, Daniel J.; Cummins, Christopher C.; Organometallics 20 (2001) 3626–; doi:10.1021/om010089x

data_4077291
_publ_section_title
;
 Probing the Niobium Metallaaziridine Functionality
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3626
_journal_paper_doi               10.1021/om010089x
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C35.5 H57 B N3 Nb'
_chemical_formula_weight         629.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.213(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.732(9)
_cell_length_b                   16.341(6)
_cell_length_c                   19.376(7)
_cell_measurement_temperature    183(2)
_cell_volume                     7508(5)
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29454
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.8941
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00070(13)
_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   1.011
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         10779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_obs          0.0372
_refine_ls_shift/esd_max         0.025
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+1.9912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1054
_refine_ls_wR_factor_obs         0.0966
_reflns_number_observed          8462
_reflns_number_total             10779
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om010089x.cif
_cod_data_source_block           99245
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+1.9912P] 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^)+(0.0606P)^2^+1.9912P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7508.6(48)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C35.50 H57 B N3 Nb'
_cod_database_code               4077291