#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003948.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_2003948
loop_
_publ_author_name
'Becker, P.'
'Bohatý, L.'
'Fröhlich, R.'
_publ_section_title
;
 CsNbOB₂O₅: the Basic Structure Type of the Borates
 AMOB₂O₅ (A = K, Rb, Cs, Tl; M = Nb, Ta)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1721
_journal_page_last               1723
_journal_paper_doi               10.1107/S0108270195002617
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'B2 Cs Nb O6'
_chemical_formula_weight         343.44
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5320(10)
_cell_length_b                   3.9920(10)
_cell_length_c                   9.7280(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      11.25
_cell_volume                     292.50(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0093
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -011
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -06
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -015
_diffrn_reflns_number            1355
_diffrn_reflns_theta_max         34.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '200 (orientation'
_diffrn_standards_interval_time  '120 (intensity)'
_diffrn_standards_number
;3 intensity and 2 orientation control refletions; orientation control
every 200 reflections, intensity control every 120 mins
;
_exptl_absorpt_coefficient_mu    8.149
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .949
_exptl_absorpt_correction_type   'empirical psi scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.899
_exptl_crystal_description       cube
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.764
_refine_diff_density_min         -03.28
_refine_ls_abs_structure_details 'χ = 0.00(2) (Flack, 1983)'
_refine_ls_extinction_coef       '\c = 0.111(5)'
_refine_ls_extinction_method
'empirical, Fc^*^ = |Fc|k(1+0.001\cFc²λ³/sin2θ)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1293
_refine_ls_R_factor_obs          .0241
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fₒ²)+(0.060P)² where P = (Fₒ²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0661
_reflns_number_observed          1279
_reflns_number_total             1293
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sh1104.cif
_cod_data_source_block           sh1104a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~^2^)+(0.060P)^2^ where P = (F~o~^2^+2F~c~^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^(F~o~^2^)+(0.060P)^2^ where P = (F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        292.5
_cod_database_code               2003948
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,-y,1/2+z
-x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Nb .0000 .38460(10) .99580(10) .0060(10)
Cs .5000 .97170(10) .10470(10) .0200(10)
O(1) .1787(3) .4455(8) .1480(2) .0150(10)
O(2) .1893(4) .4386(9) .8612(3) .0200(10)
O(3) .5000 .4646(13) .8496(4) .0190(10)
O(4) .5000 .0602(11) .4956(6) .0260(10)
B .3363(4) .4877(9) .7839(4) .0130(10)
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
O(4) Nb O(4) 2_555 2_565 179.9(3) yes
O(2) Nb O(1) . 1_556 89.50(10) yes
O(2) Nb O(1) 4_555 4_556 89.50(10) yes
O(2) Nb O(4) . 2_565 83.60(10) yes
O(2) Nb O(4) . 2_565 83.60(10) yes
O(2) Nb O(2) 4_555 . 94.1(2) yes
O(2) B O(1) . 2_565 120.2(3) yes
O(1) B O(3) 2_565 . 122.4(3) yes
B O(3) B . 4_655 124.7(4) yes
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
Nb O(4) 2_555 1.775(5) yes
Nb O(2) . 1.948(3) yes
Nb O(2) 4_555 1.948(3) yes
Nb O(1) 1_556 2.016(3) yes
Nb O(1) 4_556 2.016(2) yes
Nb O(4) 2_565 2.217(5) yes
B O(1) 2_565 1.353(4) yes
B O(2) . 1.353(4) yes
B O(3) . 1.392(4) yes
Cs O(1) 4_665 3.101(3) yes
Cs O(1) 1_565 3.101(3) yes
Cs O(1) . 3.232(3) yes
Cs O(1) 4_655 3.232(3) yes
Cs O(2) 3_564 3.308(3) yes
Cs O(2) 2_564 3.308(3) yes
Cs O(3) 1_564 3.167(4) yes
Cs O(3) 1_554 3.202(5) yes
Cs B 3_564 3.580(4) yes
Cs B 2_564 3.580(4) yes
Nb Cs . 4.0613(6) no
Nb Cs . 4.2454(5) no
Nb Cs . 4.2454(5) no
Nb Cs . 4.5605(6) no
Nb Cs . 4.5605(6) no
Cs O(2) . 3.715(4) no
Cs O(2) . 3.715(4) no
O(1) B . 1.353(4) no
O(1) Nb . 2.016(3) no
O(1) Cs . 3.101(3) no
O(2) B . 1.353(5) no
O(2) Nb . 1.948(3) no
O(2) Cs . 3.308(3) no
O(2) Cs . 3.715(3) no
O(3) B . 1.392(4) no
O(3) B . 1.392(4) no
O(3) Cs . 3.167(5) no
O(4) Nb . 1.775(5) no
O(4) Nb . 2.217(5) no
B Cs . 3.580(4) no
B Cs . 3.757(4) no
B Cs . 3.937(4) no
