Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I. Crystal Structure Analysis and Pseudo-symmetry
Womersley, M. N.; Thomas, P. A.; Corker, D. L.; Acta Crystallographica Section B 54 (1998) 635–644; doi:10.1107/S0108768198002985

data_2002913
_publ_section_title
;
 Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I.
 Crystal Structure Analysis and Pseudo-symmetry
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              635
_journal_page_last               644
_journal_paper_doi               10.1107/S0108768198002985
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Rb0.28 Cs1.72 Ti2 As2 O10 '
_chemical_formula_sum            'As2 Cs1.72 O10 Rb0.28 Ti2'
_chemical_formula_weight         658.76
_chemical_name_systematic
;
Cs(0.86)Rb(0.14)TiOAsO4
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.442(5)
_cell_length_b                   6.816(2)
_cell_length_c                   10.735(2)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    120
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     983.5(5)
_computing_cell_refinement       ' Siemens SMART CCD '
_computing_data_collection       ' Siemens SMART CCD '
_computing_data_reduction        ' CRYSTALS Issue 10 '
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 512
_diffrn_measurement_device_type  ' Siemens SMART CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24085
_diffrn_reflns_theta_max         41.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 24085
_diffrn_standards_interval_time  3600
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    15.84
_exptl_absorpt_correction_T_max  0.1733
_exptl_absorpt_correction_T_min  0.1388
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            'Colourless '
_exptl_crystal_density_diffrn    4.44
_exptl_crystal_description       'Sphere '
_exptl_crystal_F_000             1177.58
_exptl_crystal_size_rad          0.087(5)
_refine_diff_density_max         4.21
_refine_diff_density_min         -2.73
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.083(7)
_refine_ls_extinction_coef       64.1(16)
_refine_ls_extinction_method     'Larsen (1970)'
_refine_ls_goodness_of_fit_obs   1.7631
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         6313
_refine_ls_R_factor_obs          0.0197
_refine_ls_shift/esd_max         0.025943
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0303
_reflns_number_observed          6313
_reflns_number_total             6445
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            an0545.cif
_cod_data_source_block           C86RTA120K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value ' Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value ' Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        983.6(6)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'As2 Cs1.72 O10 Rb0.28 Ti2 '
_cod_database_code               2002913