Alkaline positions in CsTiOAsO~4~
Nordborg, Jenni; Acta Crystallographica Section C 56 (2000) 518–520; doi:10.1107/S010827010000130X

data_2010932
_publ_section_title
;
 Alkaline positions in CsTiOAsO~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              518
_journal_page_last               520
_journal_paper_doi               10.1107/S010827010000130X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical     'Cs Ti O As O4'
_chemical_formula_moiety         'Cs Ti O As O4'
_chemical_formula_structural     'Cs Ti O As O4'
_chemical_formula_sum            'As Cs O5 Ti'
_chemical_formula_weight         335.7
_chemical_name_common            CTA
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.46230(10)
_cell_length_b                   6.84840(10)
_cell_length_c                   10.70750(10)
_cell_measurement_reflns_used    6293
_cell_measurement_temperature    183.0(10)
_cell_measurement_theta_max      45.35
_cell_measurement_theta_min      3.03
_cell_volume                     987.180(19)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    XTAL
_computing_publication_material  XTAL
_computing_structure_refinement  'XTAL (Hall et al., 1999)'
_diffrn_ambient_temperature      183.0(10)
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .087
_diffrn_reflns_av_sigmaI/netI    .096
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30621
_diffrn_reflns_theta_full        45.35
_diffrn_reflns_theta_max         45.35
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    15.578
_exptl_absorpt_correction_T_max  .75
_exptl_absorpt_correction_T_min  .65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          .03
_exptl_crystal_size_mid          .02
_exptl_crystal_size_min          .02
_refine_diff_density_max         2.54
_refine_diff_density_min         -2.69
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .06(2)
_refine_ls_extinction_coef       47E1(3)
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_all   1.879
_refine_ls_goodness_of_fit_ref   1.996
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     144
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .096
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .037
_refine_ls_wR_factor_ref         .03
_reflns_number_gt                4282
_reflns_number_total             6940
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            os1106.cif
_cod_data_source_block           III
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/\s^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        987.18(2)
_cod_original_formula_sum        'As1 Cs1 O5 Ti1'
_cod_database_code               2010932
_cod_database_fobs_code          2010932