A single-crystal neutron diffraction study of RbTiOAsO~4~
Nordborg, Jenni; Svensson, Göran; Albertsson, Jörgen; Acta Crystallographica Section C 56 (2000) e73–e74; doi:10.1107/S0108270100001505

data_2010745
_publ_section_title
;
 A single-crystal neutron diffraction study of RbTiOAsO~4~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e73
_journal_page_last               e74
_journal_paper_doi               10.1107/S0108270100001505
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical     'Rb Ti O As O4'
_chemical_formula_iupac          'Rb Ti O As O4'
_chemical_formula_moiety         'Rb Ti O As O4'
_chemical_formula_structural     'Rb Ti O As O4'
_chemical_formula_sum            'As O5 Rb Ti'
_chemical_formula_weight         288.27
_chemical_name_common            RTA
_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                   13.26(2)
_cell_length_b                   6.677(7)
_cell_length_c                   10.766(7)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    295
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      24.78
_cell_volume                     953.2(19)
_computing_cell_refinement       'Huber diffractometer software'
_computing_data_collection       'Huber diffractometer software'
_computing_data_reduction
'Xtal3.6 DIFDAT ADDREF SORTRF (Hall et al., 1999)'
_computing_publication_material  'Xtal3.6 CIFIO'
_computing_structure_refinement  'Xtal3.6 CRYLSQ'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Huber four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'double Cu(220)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'neutron constant wavelength'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.207
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    .064
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1174
_diffrn_reflns_theta_full        51.97
_diffrn_reflns_theta_max         51.97
_diffrn_reflns_theta_min         5.22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 36
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .009
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             31.08
_exptl_crystal_size_max          5
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          2
_refine_diff_density_max         .062
_refine_diff_density_min         -.06
_refine_ls_extinction_coef       722E1(5)
_refine_ls_extinction_method     Becker-Coppens
_refine_ls_goodness_of_fit_all   1.363
_refine_ls_goodness_of_fit_ref   1.361
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .036
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .00004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .033
_refine_ls_wR_factor_ref         .033
_reflns_number_observed          1153
_reflns_number_total             1153
_reflns_threshold_expression     F>0
_cod_data_source_file            qa0218.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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        953.5(18)
_cod_original_formula_sum        'As1 O5 Rb1 Ti1'
_cod_database_code               2010745
_cod_database_fobs_code          2010745