La~3~Si~6~N~11~
Yamane, Hisanori; Nagura, Toshiki; Miyazaki, Tomohiro; Acta Crystallographica Section E 70 (2014) i23–i24; doi:10.1107/S1600536814009234

data_2239525
_publ_section_title
;
 La~3~Si~6~N~11~
;
_journal_coeditor_code           RU2057
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i23
_journal_page_last               i24
_journal_paper_doi               10.1107/S1600536814009234
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'La3 Si6 N11'
_chemical_formula_moiety         'La3 N11 Si6'
_chemical_formula_structural     'La3 Si6 N11'
_chemical_formula_sum            'La3 N11 Si6'
_chemical_formula_weight         739.38
_chemical_name_common            'lanthanum silicon nitride'
_chemical_name_systematic
;
Trilanthanum hexasilicon undecanitrogen
;
_space_group_IT_number           100
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1988(4)
_cell_length_b                   10.1988(4)
_cell_length_c                   4.84153(19)
_cell_measurement_reflns_used    4239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.995
_cell_volume                     503.59(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2005)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2005)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4700
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    13.215
_exptl_absorpt_correction_T_max  0.725688
_exptl_absorpt_correction_T_min  0.218628
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.896
_refine_ls_abs_structure_details 'Flack (1983), 275 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       0.0007(2)
_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   1.201
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         624
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0093P)^2^+0.0181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0294
_refine_ls_wR_factor_ref         0.0303
_reflns_number_gt                599
_reflns_number_total             624
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2057sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        503.60(3)
_cod_database_code               2239525
_cod_database_fobs_code          2239525