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_2002910
_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         'Rb0.57 Cs1.43 Ti2 As2 O10 '
_chemical_formula_sum            'As2 Cs1.43 O10 Rb0.57 Ti2'
_chemical_formula_weight         642.18
_chemical_name_systematic
;
Cs(0.71)Rb(0.29)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                   13.4260(10)
_cell_length_b                   6.8054(6)
_cell_length_c                   10.7205(9)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     979.52(14)
_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      293
_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  0.038
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9107
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 9107
_diffrn_standards_interval_time  3600
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    16.29
_exptl_absorpt_correction_T_max  0.096
_exptl_absorpt_correction_T_min  0.0604
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            'Colourless '
_exptl_crystal_density_diffrn    4.37
_exptl_crystal_description       'sphere '
_exptl_crystal_F_000             1155.36
_exptl_crystal_size_rad          0.126(5)
_refine_diff_density_max         3.39
_refine_diff_density_min         -1.76
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.070(10)
_refine_ls_extinction_coef       76(2)
_refine_ls_extinction_method     'Larsen (1970)'
_refine_ls_goodness_of_fit_obs   1.8730
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3523
_refine_ls_R_factor_obs          0.0287
_refine_ls_shift/esd_max         0.012845
_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         0.0349
_reflns_number_observed          3523
_reflns_number_total             3764
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            an0545.cif
_cod_data_source_block           C71RTA
_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        979.5(2)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'As2 Cs1.43 O10 Rb0.57 Ti2 '
_cod_database_code               2002910