#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004917.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_2004917
loop_
_publ_author_name
'Kumada, N.'
'Kinomura, N.'
'Sleight, A. W.'
_publ_section_title
;
 CsLaNb₂O₇
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1063
_journal_page_last               1065
_journal_paper_doi               10.1107/S0108270195015848
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Cs La Nb2 O7'
_chemical_formula_weight         569.62
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.908(1)
_cell_length_b                   3.908(1)
_cell_length_c                   11.160(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      10.5
_cell_volume                     170.44(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1991)
;
_computing_data_reduction        'TEXSAN: PROCESS'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'DIRDIF92 (PATTY) (Beurskens et al., 1992)'
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2934
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        1.60
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.57
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   'analytical based on  six crystal faces'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.55
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         '3.30 (at O3)'
_refine_diff_density_min         '-3.34 (at La)'
_refine_ls_extinction_coef       2.23E-6
_refine_ls_extinction_method     'Coppens & Hamilton (1970)'
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_number_parameters     18
_refine_ls_number_reflns         426
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          426
_reflns_number_total             450
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            oh1090.cif
_cod_data_source_block           oh1090a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' Unit weights' was changed to
'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        170.40(10)
_cod_database_code               2004917
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z
y,-x,-z
-y,x,-z
x,-y,z
-x,y,z
-y,-x,z
y,x,z
-x,-y,-z
-x,-y,z
-y,x,z
y,-x,z
-x,y,-z
x,-y,-z
y,x,-z
-y,-x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
La .0 .0 .0 0.678(4)
Cs .0 .0 .5 1.668(8)
Nb .5 .5 0.20139(5) 0.396(4)
O(1) .0 .5 0.1634(6) 1.82(9)
O(2) .5 .5 0.3569(6) 2.64(8)
O(3) .5 .5 .0 3.6(1)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Nb(1) O(1) 11_655 87.42(7) yes
O(1) Nb(1) O(3) . 77.7(2) yes
O(1) Nb(1) O(2) . 102.3(2) yes
O(2) Nb(1) O(3) . 180.0 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(1) . 1.9990(10) yes
Nb O(2) . 1.736(7) yes
Nb O(3) . 2.2480(10) yes
O(1) O(1) 11_655 2.7630(10) yes
O(1) O(2) . 2.912(7) yes
O(1) O(3) . 2.672(4) yes
La O(1) . 2.672(4) yes
Cs O(2) . 3.191(4) yes
La O(3) . 2.7630(10) yes
