Sr~9~La~2~(WO~6~)~4~ containing [WO~6~] octahedra
Simura, Rayko; Watanabe, Tomoki; Yamane, Hisanori; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022006648

data_2244121
_publ_section_title
;
 Sr~9~La~2~(WO~6~)~4~ containing [WO~6~] octahedra
;
_journal_coeditor_code           WM5650
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022006648
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'Sr9 La2 (W O6)4'
_chemical_formula_moiety         'La2 O24 Sr9 W4'
_chemical_formula_sum            'La2 O24 Sr9 W4'
_chemical_formula_weight         2185.80
_chemical_name_systematic
;
Nonastrontium dilanthanum tetrakis[orthotungstate(VI)]
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6365(3)
_cell_length_b                   11.6365(3)
_cell_length_c                   16.3040(4)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.1485
_cell_measurement_theta_min      3.5017
_cell_volume                     2207.69(10)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.165
_diffrn_reflns_theta_min         2.150
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    46.162
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    6.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       granular
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.500
_refine_ls_extinction_coef       0.000055(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.366
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.366
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+62.4087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                1972
_reflns_number_total             2106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5650sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2207.69(13)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2244121
_shelx_estimated_absorpt_t_min   0.198
_shelx_estimated_absorpt_t_max   0.329
_shelx_hkl_checksum              11678
_shelx_res_checksum              83143
_cod_database_fobs_code 2244121