Twinned α-LiRb~2~(CF~3~SO~3~)~3~
Pompetzki, M.; Friese, K.; Jansen, M.; Acta Crystallographica Section C 59 (2003) i117–i119; doi:10.1107/S0108270103021693

data_2013674
_publ_section_title
;
 Twinned \a-LiRb~2~(CF~3~SO~3~)~3~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i117
_journal_page_last               i119
_journal_paper_doi               10.1107/S0108270103021693
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Li Rb2 (S O3 C F3)3'
_chemical_formula_moiety         'C3 F9 Li O9 Rb2 S3'
_chemical_formula_sum            'C3 F9 Li O9 Rb2 S3'
_chemical_formula_weight         625.12
_chemical_name_common            'Rubidium triflate'
_chemical_name_systematic
;
Lithium dirubidium tris(trifluoromethylsulfonate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3408(9)
_cell_length_b                   16.286(2)
_cell_length_c                   19.721(3)
_cell_measurement_reflns_used    3752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.1
_cell_measurement_theta_min      4.8
_cell_volume                     1715.3(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'DIAMOND (Bergerhoff et al., 1996) and ORTEP-3 for Windows (Farrugia, 1996)'
_computing_publication_material  Details?
_computing_structure_refinement  'JANA2000 (Pet\<ri\<cek & Du\<sek, 2000)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART-APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.114
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21958
_diffrn_reflns_theta_full        30.14
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    6.20
_exptl_absorpt_correction_T_max  0.155
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.42
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.86
_refine_diff_density_min         -2.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.17
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.128
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                2625
_reflns_number_total             5010
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sk1657.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013674
_cod_database_fobs_code          2013674