CsNbOB~2~O~5~: the Basic Structure Type of the Borates <i>AM</i>OB~2~O~5~ (<i>A</i> = K, Rb, Cs, Tl; <i>M</i> = Nb, Ta)
Becker, P.; Bohatý, L.; Fröhlich, R.; Acta Crystallographica Section C 51 (1995) 1721–1723; doi:10.1107/S0108270195002617

data_2003948
_publ_section_title
;
 CsNbOB~2~O~5~: the Basic Structure Type of the Borates
 <i>AM</i>OB~2~O~5~ (<i>A</i> = K, Rb, Cs, Tl; <i>M</i> = 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       \w/2\q
_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 '\c = 0.00(2) (Flack, 1983)'
_refine_ls_extinction_coef       '\c = 0.111(5)'
_refine_ls_extinction_method
'empirical, F~c~^*^ = |F~c~|k(1+0.001\cF~c~^2^\l^3^/sin2\q)^-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/[\s^2^(F~o~^2^)+(0.060P)^2^ where P = (F~o~^2^+2F~c~^2^)/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