The Short Series of the Oxygen-Poor Lanthanide Oxide Selenides M10OSe14 with M = La-Nd
Weber, Frank A.; Schurz, Christian M.; Frunder, Susanne; Kuhn, Charlotte F.; Schleid, Thomas; Crystals 2 (2012) 1136–1145; doi:10.3390/cryst2031136

data_1508490
_publ_section_title
;
 The Short Series of the Oxygen-Poor Lanthanide Oxide Selenides M10OSe14
 with M = La-Nd
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              1136
_journal_page_last               1145
_journal_paper_doi               10.3390/cryst2031136
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'O Pr10 Se14'
_chemical_formula_weight         2530.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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            8
_cell_length_a                   15.6874(8)
_cell_length_b                   15.6874(8)
_cell_length_c                   20.7342(13)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.3
_cell_volume                     5102.6(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie., 1992)'
_computing_data_reduction        'REDU4 (Stoe& Cie., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       'imaging plate detector system'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43025
_diffrn_reflns_theta_full        30.38
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    38.659
_exptl_absorpt_correction_T_max  0.0072
_exptl_absorpt_correction_T_min  0.0045
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'with the help of the X-SHAPE soft ware by STOE, based on the program HABITUS by W. Herrendorf, Univ. Giessen, 1995'
_exptl_crystal_colour            'ruby red'
_exptl_crystal_density_diffrn    6.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       dodecaeder
_exptl_crystal_F_000             8592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.000036(4)
_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   0.987
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                1561
_reflns_number_total             1926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
Pr10OSe14_I41_acd_pr10ose14_crystals-02-01136-s001_DC223.cif
_cod_data_source_block           c:\crystal\x-red\pr10os14_chateigner_1508490
_cod_original_sg_symbol_H-M      I41/acd
_cod_database_code               1508490