#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:53:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/20/7702079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7702079
loop_
_publ_author_name
'Benjamin, Sophie L.'
'Chang, Yao-Pang'
'Hector, Andrew L.'
'Jura, Marek'
'Levason, William'
'Reid, Gillian'
'Stenning, Gavin'
_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
_cell_length_a                   8.6119(6)
_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/σ(Yobs)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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z+1/2
102 -x+1/2,+y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z+1/2
-102 +x+1/2,-y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Nb Nb1 0.0 0.2168(7) 0.0 1.0 Uiso 0.0154(12) 4
Br Br1 0.0399(7) 0.0 0.2175(7) 1.0 Uiso 0.0285(23) 4
Br Br2 -0.27946(29) 0.2649(7) 0.02692(28) 1.0 Uiso 0.0246(11) 8
Br Br3 0.0261(7) 0.5 0.1951(6) 1.0 Uiso 0.0130(17) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Nb 4.0 0.000 0.000 17.6142 1.18865 12.0144 11.7660 4.04183 0.20479 3.53346
69.7957 3.75591 International_Tables_Vol_C
Br-1 16.0 0.000 0.000 17.1718 2.20590 6.33380 19.3345 5.57540 0.28710 3.72720
58.1535 3.17760 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Nb1 Br1 105.62(26) 1_555 2_555 n
Br1 Nb1 Br2 96.04(14) 1_555 1_555 n
Br1 Nb1 Br2 93.73(15) 1_555 2_555 n
Br1 Nb1 Br3 85.21(8) 1_555 1_555 n
Br1 Nb1 Br3 169.03(23) 1_555 2_555 n
Br1 Nb1 Br2 93.73(15) 2_555 1_555 n
Br1 Nb1 Br2 96.04(14) 2_555 2_555 n
Br1 Nb1 Br3 169.03(23) 2_555 1_555 n
Br1 Nb1 Br3 85.21(8) 2_555 2_555 n
Br2 Nb1 Br2 163.81(19) 1_555 2_555 n
Br2 Nb1 Br3 83.24(14) 1_555 1_555 n
Br2 Nb1 Br3 84.74(15) 1_555 2_555 n
Br2 Nb1 Br3 84.74(15) 2_555 1_555 n
Br2 Nb1 Br3 83.24(14) 2_555 2_555 n
Br3 Nb1 Br3 84.02(22) 1_555 2_555 n
Nb1 Br1 Nb1 74.38(26) 1_555 -1_555 n
Nb1 Br3 Nb1 95.98(22) 1_555 -1_565 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 Nb1 3.114(10) -1_555 n
Nb1 Br1 2.575(6) 1_555 n
Nb1 Br1 2.575(6) 2_555 n
Nb1 Br2 2.4540(25) 1_555 n
Nb1 Br2 2.4540(25) 2_555 n
Nb1 Br3 2.738(6) 1_555 n
Nb1 Br3 2.738(6) 2_555 n
Br1 Nb1 2.575(6) 1_555 n
Br1 Nb1 2.575(6) -1_555 n
Br1 Br3 3.5988(9) 1_545 n
Br1 Br3 3.5988(9) 1_555 n
Br2 Nb1 2.4540(25) 1_555 n
Br2 Br2 3.377(10) -2_565 n
Br2 Br3 3.455(6) 1_555 n
Br2 Br3 3.505(6) 2_555 n
Br3 Nb1 2.738(6) 1_555 n
Br3 Nb1 2.738(6) -1_565 n
Br3 Br1 3.5988(9) 1_555 n
Br3 Br1 3.5988(9) 1_565 n
Br3 Br2 3.455(6) 1_555 n
Br3 Br2 3.505(6) 2_555 n
Br3 Br2 3.505(6) -1_565 n
Br3 Br2 3.455(6) -2_565 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
7744.0 0.0001291 6002.93066 6760.84033
7568.0 0.0001321 6373.32666 7164.04688
7682.0 0.0001302 6648.37451 7474.14258
7446.0 0.0001343 6840.40381 7703.67627
7524.0 0.0001329 6960.61279 7864.07813
7594.0 0.0001317 7019.14844 7965.76318
7530.0 0.0001328 7025.23730 8018.25000
7379.0 0.0001355 6987.21582 8030.21729
7530.0 0.0001328 6912.58789 8009.55615
7485.0 0.0001336 6808.11816 7963.46289
7518.0 0.0001330 6679.86084 7898.48730
7545.0 0.0001325 6533.22461 7820.61523
7626.0 0.0001311 6372.98633 7735.29395
7636.0 0.0001310 6203.44678 7647.58105
7537.0 0.0001327 6028.33154 7562.11523
7596.0 0.0001316 5850.90332 7483.23193
7694.0 0.0001300 5674.02979 7415.06299
7625.0 0.0001311 5500.19092 7361.60547
7702.0 0.0001298 5331.47607 7326.78418
7759.0 0.0001289 5169.64600 7314.61230
7898.0 0.0001266 5016.20508 7329.20117
7875.0 0.0001270 4872.35938 7375.00586
7968.0 0.0001255 4739.08545 7456.91211
8024.0 0.0001246 4617.11035 7580.33838
8024.0 0.0001246 4507.01074 7751.34863
8329.0 0.0001201 4409.15234 7976.79639
8726.0 0.0001146 4323.75830 8264.43652
8816.0 0.0001134 4250.89160 8622.96191
9143.0 0.0001094 4190.52734 9061.81836
9491.0 0.0001054 4142.49902 9591.34668
9853.0 0.0001015 4106.55566 10222.36719
10496.0 0.0000953 4082.37158 10965.54688
11237.0 0.0000890 4069.54517 11830.43750
12274.0 0.0000815 4067.61377 12823.82422
13492.0 0.0000741 4076.06738 13946.78418
15333.0 0.0000652 4094.35596 15190.11328
16700.0 0.0000599 4121.89795 16528.31445
18280.0 0.0000547 4158.08154 17912.83984
19746.0 0.0000506 4202.28906 19266.54297
21239.0 0.0000471 4253.87549 20484.56445
21648.0 0.0000462 4312.20117 21447.12891
22033.0 0.0000454 4376.61816 22045.45508
21934.0 0.0000456 4446.49512 22212.74219
21602.0 0.0000463 4521.17822 21946.20117
20925.0 0.0000478 4600.05273 21307.69531
20556.0 0.0000486 4682.51416 20402.86523
19622.0 0.0000510 4767.96143 19353.85938
18292.0 0.0000547 4855.80811 18263.05469
17106.0 0.0000585 4945.50586 17215.10352
15923.0 0.0000628 5036.52881 16264.35547
15002.0 0.0000667 5128.35400 15443.42578
14281.0 0.0000700 5220.49609 14764.57910
13932.0 0.0000718 5312.49170 14233.75977
13649.0 0.0000733 5403.91602 13850.13574
13477.0 0.0000742 5494.34619 13610.50098
13177.0 0.0000759 5583.40625 13511.08691
13238.0 0.0000755 5670.73193 13548.51953
13303.0 0.0000752 5756.01367 13720.28516
13305.0 0.0000752 5838.92188 14024.37988
13875.0 0.0000721 5919.19141 14458.70020
14170.0 0.0000706 5996.57910 15019.49023
15240.0 0.0000656 6070.85059 15698.69434
16131.0 0.0000620 6141.79736 16480.23633
17283.0 0.0000579 6209.25000 17335.19531
18173.0 0.0000550 6273.05957 18216.54297
19443.0 0.0000514 6333.08691 19056.11133
20069.0 0.0000498 6389.21729 19767.90625
20276.0 0.0000493 6441.36865 20260.87500
20527.0 0.0000487 6489.47314 20459.88086
19889.0 0.0000503 6533.47559 20327.69336
19446.0 0.0000514 6573.34570 19876.68555
18591.0 0.0000538 6609.06787 19163.44727
17958.0 0.0000557 6640.64453 18270.42188
16881.0 0.0000592 6668.08789 17283.68164
15794.0 0.0000633 6691.43408 16276.28320
14978.0 0.0000668 6710.72510 15300.98926
14326.0 0.0000698 6726.01758 14390.46289
13762.0 0.0000727 6737.37842 13561.19238
13095.0 0.0000764 6744.88818 12818.34082
12912.0 0.0000774 6748.63623 12160.11719
12924.0 0.0000774 6748.71777 11580.90820
12887.0 0.0000776 6745.24072 11073.20605
12384.0 0.0000807 6738.31689 10628.80957
12188.0 0.0000820 6728.06543 10239.49316
11619.0 0.0000861 6714.61230 9897.64746
10999.0 0.0000909 6698.08643 9596.29980
10404.0 0.0000961 6678.62354 9329.19434
9681.0 0.0001033 6656.35986 9090.89941
8977.0 0.0001114 6631.43994 8876.76270
8651.0 0.0001156 6604.00244 8683.77344
8193.0 0.0001221 6574.19385 8506.69922
7861.0 0.0001272 6542.15918 8343.76563
7592.0 0.0001317 6508.04932 8192.73047
7553.0 0.0001324 6472.00732 8052.21387
7504.0 0.0001333 6434.17725 7919.76367
7307.0 0.0001369 6394.70654 7794.63818
7457.0 0.0001341 6353.74414 7675.85498
7535.0 0.0001327 6311.42822 7562.60010
7483.0 0.0001336 6267.89551 7454.93164
7696.0 0.0001299 6223.29053 7350.86182
7676.0 0.0001303 6177.74756 7250.67236
7792.0 0.0001283 6131.39795 7153.99561
7587.0 0.0001318 6084.36865 7060.88574
7524.0 0.0001329 6036.79346 6970.38232
7528.0 0.0001328 5988.78711 6882.63184
7571.0 0.0001321 5940.47168 6797.46143
7069.0 0.0001415 5891.95752 6714.73584
6883.0 0.0001453 5843.36328 6634.35547
6747.0 0.0001482 5794.79004 6556.21924
6773.0 0.0001476 5746.33496 6480.25586
6346.0 0.0001576 5698.10010 6406.41748
6117.0 0.0001635 5650.18213 6334.67041
6087.0 0.0001643 5602.66553 6264.98975
5948.0 0.0001681 5555.62646 6197.34668
5689.0 0.0001758 5509.15723 6131.75977
5836.0 0.0001714 5463.32373 6068.23047
5590.0 0.0001789 5418.19727 6006.77197
5546.0 0.0001803 5373.84082 5947.41064
5416.0 0.0001846 5330.32080 5890.19043
5528.0 0.0001809 5287.68799 5835.14404
5502.0 0.0001818 5245.99365 5782.31836
5445.0 0.0001837 5205.28467 5731.77002
5395.0 0.0001854 5165.60840 5683.55176
5415.0 0.0001847 5127.00000 5637.70898
5459.0 0.0001832 5089.48877 5594.27295
5415.0 0.0001847 5053.10986 5553.35498
5392.0 0.0001855 5017.89160 5514.73486
5413.0 0.0001847 4983.85303 5478.39551
5460.0 0.0001832 4951.00781 5444.11963
5386.0 0.0001857 4919.37842 5411.57813
5302.0 0.0001886 4888.97461 5380.31055
5239.0 0.0001909 4859.80127 5349.80371
5277.0 0.0001895 4831.86230 5319.58984
5297.0 0.0001888 4805.16406 5289.40918
5299.0 0.0001887 4779.70068 5259.28271
5206.0 0.0001921 4755.46826 5229.52539
5247.0 0.0001906 4732.45947 5200.67529
5317.0 0.0001881 4710.66699 5173.36475
5136.0 0.0001947 4690.07520 5148.20117
5315.0 0.0001881 4670.67139 5125.71484
5283.0 0.0001893 4652.43701 5106.34033
5175.0 0.0001932 4635.35547 5090.45068
5097.0 0.0001962 4619.40527 5078.36230
5122.0 0.0001952 4604.56055 5070.38672
5190.0 0.0001927 4590.80127 5066.85156
5242.0 0.0001908 4578.10059 5068.09375
5216.0 0.0001917 4566.42969 5074.47998
5249.0 0.0001905 4555.76025 5086.38281
5161.0 0.0001938 4546.06494 5104.15186
5131.0 0.0001949 4537.31055 5128.06543
5226.0 0.0001914 4529.46582 5158.24170
5358.0 0.0001866 4522.49902 5194.49072
5183.0 0.0001929 4516.37695 5236.09082
5261.0 0.0001901 4511.06592 5281.54834
5304.0 0.0001885 4506.53027 5328.30615
5215.0 0.0001918 4502.73682 5372.62061
5119.0 0.0001954 4499.65137 5409.77051
5300.0 0.0001887 4497.23730 5434.79590
5235.0 0.0001910 4495.45947 5443.64307
5151.0 0.0001941 4494.28369 5434.33105
5225.0 0.0001914 4493.67383 5407.54688
5104.0 0.0001959 4493.59619 5366.36621
5232.0 0.0001911 4494.01465 5315.28857
5103.0 0.0001960 4494.89551 5259.08057
5029.0 0.0001988 4496.20459 5201.86133
5050.0 0.0001980 4497.90820 5146.65820
5062.0 0.0001976 4499.97266 5095.40039
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