Structure of and electron density in RbTiOAsO~4~ at 9.6K
Almgren, Jenni; Streltsov, Victor A.; Sobolev, Alexander N.; Figgis, Brian N.; Albertsson, Jörgen; Acta Crystallographica Section B 55 (1999) 712–720; doi:10.1107/S010876819900395X

data_2105644
_publ_section_title
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 Structure of and electron density in RbTiOAsO~4~ at 9.6K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              712
_journal_page_last               720
_journal_paper_doi               10.1107/S010876819900395X
_journal_volume                  55
_journal_year                    1999
_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(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   13.261(2)
_cell_length_b                   6.6791(8)
_cell_length_c                   10.7690(10)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      7.1
_cell_volume                     953.8(2)
_computing_data_reduction        xtal_DIFDAT_ADDREF_ABSORB_SORTRF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device_type  'Huber 512'
_diffrn_measurement_method       'profile data from \w/2\q'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .055
_diffrn_reflns_av_sigmaI/netI    .038
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9854
_diffrn_reflns_theta_max         50.08
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.74
_exptl_absorpt_correction_T_max  .0664
_exptl_absorpt_correction_T_min  .0079
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Alcock (1974)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    4.015
_exptl_crystal_description       'KTP morphology'
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .54
_exptl_crystal_size_min          .36
_refine_diff_density_max         3.06
_refine_diff_density_min         -2.84
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   .590(10)
_refine_ls_extinction_coef       171E2(2)
_refine_ls_extinction_method     'Zachariasen 1968)'
_refine_ls_goodness_of_fit_all   4.763
_refine_ls_goodness_of_fit_ref   4.845
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         4796
_refine_ls_R_factor_all          .064
_refine_ls_R_factor_obs          .055
_refine_ls_shift/su_max          .0002553
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .043
_refine_ls_wR_factor_obs         .042
_reflns_number_observed          4852
_reflns_number_total             5125
_reflns_observed_criterion       refl_observed_if_F____>_2_sigma(F___)
_cod_data_source_file            os0025.cif
_cod_data_source_block           RoomT
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 
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_cod_original_formula_sum        'Rb Ti O As O4'
_cod_database_code               2105644