Characteristic features of polytypism in compounds with the La~18~W~10~O~57~-type structure
Novikova, Nataliya E.; Sorokin, Timofei A.; Antipin, Alexander M.; Bolotina, Nadezhda B.; Alekseeva, Olga A.; Sorokina, Nataliya I.; Voronkova, Valentina I.; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619006107

data_2021638
_publ_section_title
;
 Characteristic features of polytypism in compounds with the
 La~18~W~10~O~57~-type structure
;
_journal_coeditor_code           SK3724
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619006107
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'La18 W10 O57'
_chemical_formula_moiety         'La18 O57 W10'
_chemical_formula_sum            'La18 O57 W10'
_chemical_formula_weight         5250.8
_chemical_name_systematic
;
Octadecalanthanum decatungsten heptapentacontaoxide
;
_space_group_IT_number           190
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.0318(5)
_cell_length_b                   9.0318(5)
_cell_length_c                   32.6499(13)
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      3.21
_cell_volume                     2306.5(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2018)
;
_computing_publication_material
;
<i>JANA2006</i> (Petricek <i>et al.</i>, 2014)
;
_computing_structure_refinement
;
<i>JANA2006</i> (Petricek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
<i>JANA2006</i> (Petricek <i>et al.</i>, 2014)
;
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.00
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            35378
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    41.192
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.5603
_exptl_crystal_description       spheroid
_exptl_crystal_F_000             4444
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_crystal_size_rad          0.24
_refine_diff_density_max         3.42
_refine_diff_density_min         -1.69
_refine_ls_abs_structure_details
;
945 of Friedel pairs used in the refinement (Flack, 1983)
;
_refine_ls_abs_structure_Flack   0.041(11)
_refine_ls_extinction_coef       53E1(4)
_refine_ls_extinction_method
;
B--C type 1 Gaussian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_gt    2.09
_refine_ls_goodness_of_fit_ref   2.09
_refine_ls_number_constraints    0
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.0439
_refine_ls_shift/su_mean         0.0092
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0334
_reflns_number_gt                2225
_reflns_number_total             2238
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sk3724sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2306.6(3)
_cod_original_sg_symbol_Hall     'P -6c-2c'
_cod_database_code               2021638
_cod_database_fobs_code 2021638