Synchrotron X-ray analysis of RbTiOAsO~4~
Streltsov, Victor A.; Nordborg, Jenni; Albertsson, Jörgen; Acta Crystallographica Section B 56 (2000) 785–792; doi:10.1107/S0108768100006285

data_2102159
_publ_section_title
;
 Synchrotron X-ray analysis of RbTiOAsO~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              785
_journal_page_last               792
_journal_paper_doi               10.1107/S0108768100006285
_journal_volume                  56
_journal_year                    2000
_chemical_formula_structural     'Rb Ti O As O4'
_chemical_formula_sum            'As O5 Rb Ti'
_chemical_formula_weight         288.27
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000(8)
_cell_angle_beta                 90.000(8)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            8
_cell_length_a                   13.2352(11)
_cell_length_b                   6.6666(7)
_cell_length_c                   10.7483(9)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      50.782
_cell_measurement_theta_min      42.458
_cell_volume                     948.36(15)
_computing_cell_refinement       bl14a
_computing_data_collection       bl14a
_computing_data_reduction        'xtal DIFDAT ADDREF SORTRF ABSORB'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO xd'
_computing_structure_refinement  'xtal CRYLSQ xd'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  bl14a_4-circle
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  si(111)
_diffrn_radiation_source         photon_factory_bl14a
_diffrn_radiation_type           synchrotron_xray_vertical_wiggler
_diffrn_radiation_wavelength     .75
_diffrn_reflns_av_R_equivalents  .0541
_diffrn_reflns_av_sigmaI/netI    .0395
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46432
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        8.8
_diffrn_standards_interval_count 94
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    21.09
_exptl_absorpt_correction_T_max  .4943
_exptl_absorpt_correction_T_min  .3437
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Alcock (1974)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.038
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          .064
_exptl_crystal_size_mid          .058
_exptl_crystal_size_min          .040
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   .424(3)
_refine_ls_extinction_coef       289E2(12)
_refine_ls_extinction_method     'Becker-Coppens Gaussian'
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         5982
_refine_ls_R_factor_all          .0179
_refine_ls_R_factor_gt           .0179
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0152
_refine_ls_wR_factor_ref         .0152
_reflns_number_gt                5982
_reflns_number_total             6310
_reflns_threshold_expression     'F^2^ > 0'
_cod_data_source_file            os0048.cif
_cod_data_source_block           RoomT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Rb Ti O As O4'
_cod_database_code               2102159