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_2002909
_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         'Rb0.85 Cs1.15 Ti2 As2 O10 '
_chemical_formula_sum            'As2 Cs1.15 O10 Rb0.85 Ti2'
_chemical_formula_weight         630.9
_chemical_name_systematic
;
Cs(0.58)Rb(0.42)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                   13.392(4)
_cell_length_b                   6.769(2)
_cell_length_c                   10.7524(8)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      35
_cell_volume                     974.7(4)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_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      293
_diffrn_measurement_device_type  ' Stoe Stadi-4 '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8165
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 80
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.70
_exptl_absorpt_correction_T_max  0.111
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            'Colourless '
_exptl_crystal_density_diffrn    4.30
_exptl_crystal_description       'sphere '
_exptl_crystal_F_000             1134.97
_exptl_crystal_size_rad          0.114(5)
_refine_diff_density_max         3.08
_refine_diff_density_min         -3.28
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.290(10)
_refine_ls_extinction_coef       59.2(8)
_refine_ls_extinction_method     'Larsen (1970)'
_refine_ls_goodness_of_fit_obs   1.1180
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2726
_refine_ls_R_factor_obs          0.0224
_refine_ls_shift/esd_max         0.002507
_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         0.0231
_reflns_number_observed          2726
_reflns_number_total             4185
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            an0545.cif
_cod_data_source_block           C58RTA
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        974.7(7)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'As2 Cs1.15 O10 Rb0.85 Ti2 '
_cod_database_code               2002909