Niobium tetrahalide complexes with neutral diphosphine ligands.
Benjamin, Sophie L.; Chang, Yao-Pang; Hector, Andrew L.; Jura, Marek; Levason, William; Reid, Gillian; Stenning, Gavin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8192–8200; doi:10.1039/c6dt01099g

data_7702079
_publ_section_title
;
 Niobium tetrahalide complexes with neutral diphosphine ligands.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8192
_journal_page_last               8200
_journal_paper_doi               10.1039/c6dt01099g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_analytical     'Br4 Nb'
_chemical_formula_moiety         'Br4 Nb'
_chemical_formula_structural     'Br4 Nb'
_chemical_formula_sum            'Br4 Nb'
_chemical_formula_weight         412.52
_chemical_name_common            'Niobium(IV) Tetrabromoide'
_chemical_name_systematic        'Niobium(IV) Tetrabromoide'
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_audit_creation_date             2016-02-09T10:29
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2016-02-15 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 92.212(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
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_cell_length_b                   7.1821(5)
_cell_length_c                   9.3626(8)
_cell_measurement_temperature    298
_cell_volume                     578.66(8)
_computing_data_collection       'DIFFRAC.SUITE COMMANDER'
_computing_data_reduction        'PowDLL Converter'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector                 '1D LYNXEYE'
_diffrn_measurement_device_type  'Bruker D2 Phaser'
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    4.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_pd_block_id                     2016-02-09T10:29|NBBR4_2|YP_Chang|D2_phaser
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  Brown
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02026
_pd_meas_2theta_range_max        84.99538
_pd_meas_2theta_range_min        13.002
_pd_meas_number_of_points        3555
_pd_phase_name                   'from C:/GSAS/MyWork/NbCl4.cif'
_pd_prep_cool_rate               0
_pd_prep_pressure                100
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02026
_pd_proc_2theta_range_max        84.86036
_pd_proc_2theta_range_min        12.86698
_pd_proc_info_datetime           2016-02-09T10:29:39
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    5633.33     2:   -262.308     3:   -573.988     4:    372.446    
      5:    433.322     6:   -555.263     7:    415.686     8:   -2.09579    
      9:   -136.286    10:    250.245    11:    64.5635    12:   -136.380    
     13:    45.9897    14:    80.3626    15:   -1.43480    16:   -154.686    
     17:    97.8114    18:   -165.955    19:    182.124    20:   -141.059    
     21:    76.1504    22:   -11.9297    23:    73.8984    24:   -102.286    
     25:    9.91100    26:    31.3136    27:   -69.7405    28:    75.5684    
     29:   -145.760    30:    168.715    31:   -174.654    32:    98.8768    
     33:   -55.8614    34:    101.608    35:   -128.550    36:    96.4285    
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  882.863 #2(GV)   = -161.687 #3(GW)   =   23.032
 #4(LX)   =   30.179 #5(LY)   =    1.000 #6(trns) =    0.000
 #7(asym) =   0.0000 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0001 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0270
_pd_proc_ls_prof_wR_expected     0.0113
_pd_proc_ls_prof_wR_factor       0.0371
_pd_proc_number_of_points        3555
_pd_spec_mounting                'Aluminium plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_pd_spec_size_axial              5
_pd_spec_size_equat              5
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.31
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    none
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04651
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.201
_reflns_d_resolution_low         6.459
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -9
_reflns_number_total             380
_cod_data_source_file            c6dt01099g2.cif
_cod_data_source_block           NBBR4_2_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' 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 (17 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' 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 (23 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        578.65(9)
_cod_database_code               7702079
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000