The structures of the Ce and La N-phases RE3Si8 ‒ xAlxN11 ‒ xO4 + x (x≈ 1.75 for RE = Ce, x ≈ 1.5 for RE = La), determined by single-crystal X-ray and time-of-flight neutron powder diffraction, respectively
Grins, Jekabs; Shen, Zhijian; Esmaeilzadeh, Saeid; Berastegui, Pedro; Journal of Materials Chemistry 11 (2001) 2358–; doi:10.1039/b102340n

data_7204147
_publ_section_title
;
 The structures of the Ce and La N-phases RE3Si8 -- xAlxN11 -- xO4 + x
 (x&#x2248; 1.75 for RE = Ce, x &#x2248; 1.5 for RE = La), determined
 by single-crystal X-ray and time-of-flight neutron powder diffraction,
 respectively
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2358
_journal_paper_doi               10.1039/b102340n
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'Al1.75 Ce3 N9.25 O5.75 Si6.25'
_chemical_formula_weight         3458.92
_chemical_name_systematic
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? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.816(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7980(10)
_cell_length_b                   4.8939(3)
_cell_length_c                   17.9900(10)
_cell_measurement_radiation      'Cu K\a1'
_cell_measurement_reflns_used    72
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      5
_cell_volume                     1262.44(14)
_computing_cell_refinement       'least squares from Guinier film data'
_computing_data_collection       'STOE IPDS/EXPOSE'
_computing_data_reduction        'STOE IPDS/INTEGRATE'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Phi rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3454
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    11.408
_exptl_absorpt_correction_T_max  0.6677
_exptl_absorpt_correction_T_min  0.5457
_exptl_absorpt_correction_type   'numerical from crystal shape'
_exptl_absorpt_process_details   X-red,1996
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1580
_refine_diff_density_max         2.070
_refine_diff_density_min         -2.806
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0174P)^2^+61.0206P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                740
_reflns_number_total             977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102340n.txt
_cod_data_source_block           phaseN
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1262.44(13)
_cod_original_sg_symbol_H-M      I2/a
_cod_original_formula_sum        'Ce3 Si6.25 Al1.75 N9.25 O5.75'
_cod_database_code               7204147