Substitutional disorder in Sr~2{-~<i>y</i>}Eu~<i>y~</i>B~2{-~2<i>x</i>}Si~2+3<i>x~</i>Al~2{-~<i>x</i>}N~8+<i>x~</i> (<i>x</i> ≃0.12, <i>y</i> ≃0.10)
Funahashi, Shiro; Michiue, Yuichi; Takeda, Takashi; Xie, Rong-Jun; Hirosaki, Naoto; Acta Crystallographica Section C 70 (2014) 452–454; doi:10.1107/S2053229614007414

data_2019524
_publ_section_title
;
 Substitutional disorder in
 Sr~2{-~<i>y</i>}Eu~<i>y~</i>B~2{-~2<i>x</i>}Si~2+3<i>x~</i>Al~2{-~<i>x</i>}N~8+<i>x~</i>
 (<i>x</i> \\simeq 0.12, <i>y</i> \\simeq 0.10)
;
_journal_coeditor_code           QS3038
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              452
_journal_page_last               454
_journal_paper_doi               10.1107/S2053229614007414
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Sr1.90 Eu0.10 B1.76 Si2.36 Al1.88 N8.12'
_chemical_formula_moiety         'Sr1.90 Eu0.10 Si2.36 Al1.88 B1.76 N8.12'
_chemical_formula_sum            'Al1.88 B1.76 Eu0.1 N8.12 Si2.36 Sr1.9'
_chemical_formula_weight         431.65
_chemical_name_systematic
;
Distrontium europium diboron disilicon dialiminium octanitride
;
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.79880(10)
_cell_length_b                   4.79880(10)
_cell_length_c                   9.7802(2)
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      44.51
_cell_measurement_theta_min      4.17
_cell_volume                     195.049(7)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2011)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4348
_diffrn_reflns_theta_full        44.17
_diffrn_reflns_theta_max         44.17
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    14.333
_exptl_absorpt_correction_T_max  0.6533
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    3.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             201.7
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.007
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.453
_refine_ls_abs_structure_details
'Flack (1983), <b>with how many Friedel pairs?</b>'
_refine_ls_abs_structure_Flack   0.032(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         538
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0177
_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^)+(0.0122P)^2^+0.0443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0379
_reflns_number_gt                469
_reflns_number_total             544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3038sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019524.cif.'
_cod_original_formula_sum        'Al1.88 B1.76 Eu0.10 N8.12 Si2.36 Sr1.90'
_cod_database_code               2019524
_cod_database_fobs_code          2019524