Lu-atom-ordered oxonitridoaluminosilicate Ba~0.9~Ce~0.1~LuAl~0.2~Si~3.8~N~6.9~O~0.1~
Simura, Rayko; Yamane, Hisanori; Acta Crystallographica Section E 76 (2020) 1708–1711; doi:10.1107/S2056989020013158

data_2243616
_publ_section_title
;
 Lu-atom-ordered oxonitridoaluminosilicate
 Ba~0.9~Ce~0.1~LuAl~0.2~Si~3.8~N~6.9~O~0.1~
;
_journal_coeditor_code           RU2072
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1708
_journal_page_last               1711
_journal_paper_doi               10.1107/S2056989020013158
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Ba0.9 Ce0.1 Lu Al0.2 Si3.8 N6.9 O0.1'
_chemical_formula_moiety
;
 (Ba0.9 Ce0.1) Lu (Si3.8 Al0.2) (N6.9 O0.1)
;
_chemical_formula_sum            'Al0.4 Ba1.8 Ce0.2 Lu2 N13.8 O0.2 Si7.6'
_chemical_formula_weight         1045.99
_chemical_name_systematic
;
Barium cerium lutetium aluminosilicate nitride oxide
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.0378(5)
_cell_length_b                   6.0378(5)
_cell_length_c                   9.8133(9)
_cell_measurement_reflns_used    127
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      30.8079
_cell_measurement_theta_min      4.1757
_cell_volume                     309.82(5)
_computing_cell_refinement
;
APEX3 (Bruker, 2018)
;
_computing_data_collection
;
Instrument Service (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      301(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  0.0585
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.463
_diffrn_reflns_theta_min         3.897
_exptl_absorpt_coefficient_mu    22.954
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.396
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_coef       0.0052(16)
_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   1.037
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         395
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.7267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                381
_reflns_number_total             395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ru2072sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        309.82(6)
_cod_original_formula_sum
;
 Al0.40 Ba1.80 Ce0.20 Lu2 N13.80 O0.20 Si7.60
;
_cod_database_code               2243616
_shelx_estimated_absorpt_t_min   0.154
_shelx_estimated_absorpt_t_max   0.683
_shelx_hkl_checksum              91794
_shelx_res_checksum              13563
_cod_database_fobs_code 2243616