New crystals in the lithium sulfate family
Lima, Ricardo J. C.; Sasaki, Jose M.; Ayala, Alejandro P.; Freire, Paulo T. C.; Mendes-Filho, Josue; Melo, Francisco E. A.; Ellena, Javier; Santos-Jr, Sauli; Acta Crystallographica Section C 59 (2003) i67–i70; doi:10.1107/S0108270103004785

data_2013526
_publ_section_title
;
 New crystals in the lithium sulfate family
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i67
_journal_page_last               i70
_journal_paper_doi               10.1107/S0108270103004785
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Cs0.90 Li2.88 Rb0.22 (S O4)2'
_chemical_formula_moiety         'Cs0.90 Li2.88 Rb0.22 (S O4)2'
_chemical_formula_sum            'Cs0.9 Li2.88 O8 Rb0.22 S2'
_chemical_formula_weight         350.53
_chemical_name_systematic
;
caesium lithium rubidium sulfate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.297(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0530(2)
_cell_length_b                   5.1990(4)
_cell_length_c                   15.9840(8)
_cell_measurement_reflns_used    8702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     419.90(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans winth \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12898
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    5.751
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
SORTAV (Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             325
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.058
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.533
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.1683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                1810
_reflns_number_total             1833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ta1399.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'Cs0.90 Li2.88 O8 Rb0.22 S2'
_cod_database_code               2013526
_cod_database_fobs_code          2013526