A Diphenylamido‒Bromide Complex of Niobium: Dibromo[tris(diphenylamido)]niobium(V) Tetrahydrofuran Solvate
Hoffman, D. M.; Rangarajan, S. P.; Acta Crystallographica Section C 52 (1996) 1616–1618; doi:10.1107/S010827019600087X

data_2005178
_publ_section_title
;
 A Diphenylamido--Bromide Complex of Niobium:
 Dibromo[tris(diphenylamido)]niobium(V) Tetrahydrofuran Solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1616
_journal_page_last               1618
_journal_paper_doi               10.1107/S010827019600087X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Nb Br2 (C12 H10 N)3] , C4 H8 O'
_chemical_formula_moiety         'Nb (C12 H10 N)3 Br2, C4 H8 O'
_chemical_formula_structural     'Nb (Br)2 (N (C6 H5)2 )3, O C4 H8'
_chemical_formula_sum            'C40 H38 Br2 N3 Nb O'
_chemical_formula_weight         829.54
_chemical_name_systematic
;
dibromo(tris(diphenylamido)niobium(V)
;
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63'
_atom_type_scat_source           SHELXTL-Plus
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.671(3)
_cell_length_b                   13.671(3)
_cell_length_c                   11.400(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    223
_cell_measurement_theta_max      29
_cell_measurement_theta_min      15
_cell_volume                     1845.2(8)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1987)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'local program'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      223
_diffrn_measurement_device       'Nicolet R3m/V diffractometer'
_diffrn_measurement_method       '\w-scan technique'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1153
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.49
_exptl_absorpt_correction_T_max  .565
_exptl_absorpt_correction_T_min  .529
_exptl_absorpt_correction_type
'empirical, \y scan (SHELXTL-Plus; Sheldrick, 1987)'
_exptl_crystal_colour            'blood red'
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal column'
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.2
_refine_ls_abs_structure_Rogers  0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.2
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     146
_refine_ls_number_reflns         728
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.026
_reflns_number_observed          728
_reflns_number_total             1153
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            sk1001.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~)]' 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^(F~o~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1845
_cod_original_formula_sum        'C40 H38 N3 O Br2 Nb'
_cod_database_code               2005178