Rubidium Antimony(V) Titanium Oxide, Rb~5~Sb~7~TiO~22~
Almgren, Jenni; Svensson, Göran; Albertsson, Jörgen; Acta Crystallographica Section C 54 (1998) 1206–1209; doi:10.1107/S0108270198003837

data_2007601
_publ_section_title
;
 Rubidium Antimony(V) Titanium Oxide, Rb~5~Sb~7~TiO~22~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1206
_journal_page_last               1209
_journal_paper_doi               10.1107/S0108270198003837
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Rb5 Sb7 Ti O22'
_chemical_formula_moiety         'O22 Rb5 Sb7 Ti'
_chemical_formula_sum            'O22 Rb5 Sb7 Ti'
_chemical_formula_weight         1679.50
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.263(2)
_cell_length_b                   10.270(2)
_cell_length_c                   20.420(2)
_cell_measurement_reflns_used    6872
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.28
_cell_measurement_theta_min      2.02
_cell_volume                     2129.3(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 199?)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '3\% \w rotation frame exposure'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18648
_diffrn_reflns_theta_max         34.28
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    20.553
_exptl_absorpt_correction_T_max  0.381
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.051
_refine_diff_density_min         -2.109
_refine_ls_extinction_coef       0.00121(5)
_refine_ls_extinction_method     SHELXTL_(Sheldrick,_1990)
_refine_ls_goodness_of_fit_all   1.273
_refine_ls_goodness_of_fit_obs   1.323
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.276
_refine_ls_restrained_S_obs      1.323
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_obs          .0499
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0607P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1004
_refine_ls_wR_factor_obs         .0871
_reflns_number_observed          3054
_reflns_number_total             4303
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1383.cif
_cod_data_source_block           fg1383
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0607P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0607P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2129.31(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007601