#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/91/2009166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009166
loop_
_publ_author_name
'Kim, Jongmin'
'Dong, Yongkwan'
'Yun, Hoseop'
_publ_section_title
;
 Redetermination of Nb₃O₇Cl
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900133
_journal_paper_doi               10.1107/S0108270199098601
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Nb3 O7 Cl'
_chemical_formula_moiety         'Nb3 O7 Cl'
_chemical_formula_sum            'Cl Nb3 O7'
_chemical_formula_weight         426.17
_chemical_name_systematic        '  Niobium heptaoxide chloride'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.502(7)
_cell_length_b                   10.910(4)
_cell_length_c                   3.8480(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     650.8(4)
_computing_cell_refinement       'MXC3 (MacScience, 1994)'
_computing_data_collection       'MXC3 (MacScience, 1994)'
_computing_data_reduction        'MXC3 (MacScience, 1994)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  MXC3
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            772
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.590
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'polyhedral crystal'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.417
_refine_diff_density_min         -2.234
_refine_ls_extinction_coef       0.0305(18)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+44.6424P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                748
_reflns_number_total             772
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0167.cif
_cod_data_source_block           QA0167
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        650.8(5)
_cod_database_code               2009166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_type_symbol
Nb1 .33555(3) .46385(5) -.00102(9) .0040(3) Uani Nb
Nb2 .53083(4) .2500 .05066(19) .0091(3) Uani Nb
O1 .2000(2) .5308(3) -.0021(7) .0044(8) Uani O
O2 .4330(2) .3747(4) .0056(8) .0115(9) Uani O
O3 .5258(4) .2500 .5183(14) .0150(13) Uani O
O4 .6147(3) .3837(4) .0055(8) .0096(8) Uani O
Cl .25766(12) .2500 -.0069(4) .0101(4) Uani Cl
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Nb1 .0047(4) .0054(4) .0019(4) .00057(14) .00008(12) .00001(12) Nb
Nb2 .0083(4) .0077(4) .0113(4) .000 -.0001(2) .000 Nb
O1 .0010(18) .0071(18) .0052(19) .0004(12) -.0002(10) -.0001(10) O
O2 .0109(19) .0072(19) .016(2) .0044(15) -.0004(12) .0002(12) O
O3 .023(3) .010(3) .011(3) .000 -.0009(19) .000 O
O4 .0082(16) .005(2) .016(2) -.0028(13) .0002(11) .0005(11) O
Cl .0104(8) .0052(8) .0145(9) .000 -.0003(5) .000 Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Nb1 O4 . 5_665 97.92(19) yes
O2 Nb1 O1 . 2_565 103.55(15) yes
O4 Nb1 O1 5_665 2_565 95.65(14) yes
O2 Nb1 O1 . 2_564 105.10(15) yes
O4 Nb1 O1 5_665 2_564 94.59(14) yes
O1 Nb1 O1 2_565 2_564 147.8(2) yes
O2 Nb1 O1 . . 166.37(17) yes
O4 Nb1 O1 5_665 . 95.70(16) yes
O1 Nb1 O1 2_565 . 74.42(12) yes
O1 Nb1 O1 2_564 . 74.27(12) yes
O2 Nb1 Cl . . 84.59(14) yes
O4 Nb1 Cl 5_665 . 177.30(13) yes
O1 Nb1 Cl 2_565 . 84.69(11) yes
O1 Nb1 Cl 2_564 . 83.76(11) yes
O1 Nb1 Cl . . 81.81(10) yes
O3 Nb2 O4 . 7_565 96.73(17) yes
O3 Nb2 O4 . . 96.73(17) yes
O4 Nb2 O4 7_565 . 96.0(2) yes
O3 Nb2 O2 . . 93.02(19) yes
O4 Nb2 O2 7_565 . 168.18(15) yes
O4 Nb2 O2 . . 89.41(17) yes
O3 Nb2 O2 . 7_565 93.02(19) yes
O4 Nb2 O2 7_565 7_565 89.41(17) yes
O4 Nb2 O2 . 7_565 168.18(15) yes
O2 Nb2 O2 . 7_565 83.4(2) yes
O3 Nb2 O3 . 1_554 175.3(4) yes
O4 Nb2 O3 7_565 1_554 86.37(16) yes
O4 Nb2 O3 . 1_554 86.37(16) yes
O2 Nb2 O3 . 1_554 83.51(17) yes
O2 Nb2 O3 7_565 1_554 83.51(17) yes
Nb1 O1 Nb1 2_564 2_565 147.8(2) no
Nb1 O1 Nb1 2_564 . 105.80(14) no
Nb1 O1 Nb1 2_565 . 105.51(14) no
Nb1 O2 Nb2 . . 170.0(2) no
Nb2 O3 Nb2 . 1_556 175.3(4) no
Nb1 O4 Nb2 5_665 . 162.6(2) no
Nb1 Cl Nb1 . 7_565 125.27(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 O2 . 1.797(4) yes
Nb1 O4 5_665 1.833(4) yes
Nb1 O1 2_565 1.998(3) yes
Nb1 O1 2_564 2.007(3) yes
Nb1 O1 . 2.224(4) yes
Nb1 Cl . 2.6269(13) yes
Nb2 O3 . 1.801(5) yes
Nb2 O4 7_565 1.962(4) yes
Nb2 O4 . 1.962(4) yes
Nb2 O2 . 2.044(4) yes
Nb2 O2 7_565 2.044(4) yes
Nb2 O3 1_554 2.050(5) yes
O1 Nb1 2_564 1.998(3) no
O1 Nb1 2_565 2.007(3) no
O3 Nb2 1_556 2.050(5) no
O4 Nb1 5_665 1.833(4) no
Cl Nb1 7_565 2.6269(13) no
