Cs~3~LiZn~2~(WO~4~)~4~ and Rb~3~Li~2~Ga(MoO~4~)~4~: different filled derivatives of the cation-deficient Cs~6~Zn~5~(MoO~4~)~8~ structure
Solodovnikov, Sergey F.; Solodovnikova, Zoya A.; Zolotova, Evgeniya S.; Kadyrova, Yulia M.; Savina, Aleksandra A.; Stefanovich, Sergey Yu.; Khaikina, Elena G.; Acta Crystallographica Section C 73 (2017) 946–952; doi:10.1107/S205322961701378X

data_2020923
_publ_section_title
;
 Cs~3~LiZn~2~(WO~4~)~4~ and Rb~3~Li~2~Ga(MoO~4~)~4~: different filled
 derivatives of the cation-deficient Cs~6~Zn~5~(MoO~4~)~8~ structure
;
_journal_coeditor_code           LY3054
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              946
_journal_page_last               952
_journal_paper_doi               10.1107/S205322961701378X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Cs3 Li Zn2 (W O4)4'
_chemical_formula_moiety         'O16 W4 Zn2, 3(Cs), (Li)'
_chemical_formula_sum            'Cs3 Li O16 W4 Zn2'
_chemical_formula_weight         1527.81
_chemical_melting_point          1003
_chemical_name_systematic
;
Tricaesium lithium dizinc tetrakis(tetraoxotungstate)
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.26430(10)
_cell_length_b                   12.26430(10)
_cell_length_c                   12.26430(10)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      4.07
_cell_volume                     1844.71(3)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Nonius X8 APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9302
_diffrn_reflns_theta_full        29.90
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         4.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.302
_exptl_absorpt_correction_T_max  0.1759
_exptl_absorpt_correction_T_min  0.0758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.845
_refine_ls_abs_structure_details
;
Flack (1983), <b>??? Friedel pairs</b>
;
_refine_ls_abs_structure_Flack   0.033(19)
_refine_ls_extinction_coef       0.00030(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   1.388
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0176
_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^)+(0.0000P)^2^+21.4403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                450
_reflns_number_total             453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ly3054sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I-4 3 d'
_cod_database_code               2020923
_cod_database_fobs_code 2020923