High-temperature synthesis, single-crystal X-ray and neutron powder diffraction, and materials properties of Sr3Ln10Si18Al12O18N36 (Ln = Ce, Pr, Nd)—novel sialons with an ordered distribution of Si, Al, O, and N
Lauterbach, Rainer; Irran, Elisabeth; Henry, Paul F.; Weller, Mark T.; Schnick, Wolfgang; Journal of Materials Chemistry 10 (2000) 1357–1364; doi:10.1039/a908844j

data_6000128
_publ_section_title
;
 High-temperature synthesis, single-crystal X-ray and neutron powder
 diffraction, and materials properties of Sr3Ln10Si18Al12O18N36 (Ln =
 Ce, Pr, Nd)---novel sialons with an ordered distribution of Si, Al, O,
 and N
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1357
_journal_page_last               1364
_journal_paper_doi               10.1039/a908844j
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'Al12 N36 O18 Pr10 Si18 Sr3'
_chemical_formula_weight         3293.70
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   13.3454(6)
_cell_length_b                   13.3454(6)
_cell_length_c                   13.3454(6)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.40
_cell_measurement_theta_min      5.29
_cell_volume                     2376.81(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8052
_diffrn_reflns_theta_full        39.97
_diffrn_reflns_theta_max         39.97
_diffrn_reflns_theta_min         2.16
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.155
_exptl_absorpt_correction_T_max  0.0711
_exptl_absorpt_correction_T_min  0.0210
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    4.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.770
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(17)
_refine_ls_extinction_coef       0.00063(9)
_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   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0331P)^2^+1.0807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                1314
_reflns_number_total             1393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908844j.txt
_cod_data_source_block           rl3-78ii
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      I-43m
_cod_database_code               6000128