Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. II. The Problems of Interpretation of Residual Electron Densities in a Polar Space Group
Thomas, P. A.; Womersley, M. N.; Acta Crystallographica Section B 54 (1998) 645–651; doi:10.1107/S0108768198002997

data_2002914
_publ_section_title
;
 Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. II.
 The Problems of Interpretation of Residual Electron Densities in a
 Polar Space Group
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              645
_journal_page_last               651
_journal_paper_doi               10.1107/S0108768198002997
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'As2 Cs1.8 O10 Rb0.16 Ti2'
_chemical_formula_weight         661.96
_chemical_name_systematic
;
Cs(0.9)Rb(0.1)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           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.466(3)
_cell_length_b                   6.8370(8)
_cell_length_c                   10.704(2)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     985.5(3)
_computing_cell_refinement       ' Siemens SMART CCD '
_computing_data_collection       ' Siemens SMART CCD '
_computing_data_reduction        ' CRYSTALS Issue 10 (Watkin et al., 1996) '
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce,  1996)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measurement_device       ' Siemens SMART CCD '
_diffrn_measurement_method       'Area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0375
_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            23595
_diffrn_reflns_theta_max         41
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 23595
_diffrn_standards_interval_time  3600
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    15.86
_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    4.45
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1186
_exptl_crystal_size_rad          0.087(5)
_refine_diff_density_max         2.420
_refine_diff_density_min         -1.803
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0
_refine_ls_extinction_coef       0.0110(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         6358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_obs          0.0279
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + 1.3813P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0591
_refine_ls_wR_factor_obs         0.0579
_reflns_number_observed          6043
_reflns_number_total             6358
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            an0546.cif
_cod_data_source_block           SHELXL_cif
_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_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'As2 Cs1.80 O10 Rb0.16 Ti2'
_cod_database_code               2002914