Syntheses, Structure, Magnetism, and Optical Properties of the Ordered Mixed-Lanthanide Sulfides γ-LnLn‘S3(Ln = La, Ce; Ln‘ = Er, Tm, Yb)
Jin, Geng Bang; Choi, Eun Sang; Guertin, Robert P.; Brooks, James S.; Bray, Travis H.; Booth, Corwin H.; Albrecht-Schmitt, Thomas E.; Chemistry of Materials 19 (2007) 567–; doi:10.1021/cm062349c

data_4001292
_publ_section_title
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 Syntheses, Structure, Magnetism, and Optical Properties of the Ordered
 Mixed-Lanthanide Sulfides \g-LnLn&#x2018;S3(Ln = La, Ce; Ln&#x2018; = Er,
 Tm, Yb)
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              567
_journal_paper_doi               10.1021/cm062349c
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'Ce3 Yb3 S9'
_chemical_formula_sum            'Ce3 S9 Yb3'
_chemical_formula_weight         1228.02
_chemical_name_common            'cerium ytterbium sulfide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   16.3678(10)
_cell_length_b                   3.9562(2)
_cell_length_c                   21.0577(12)
_cell_measurement_reflns_used    14041
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.58
_cell_volume                     1363.58(13)
_computing_cell_refinement       'SMART SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13601
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    31.502
_exptl_absorpt_correction_T_max  0.43474
_exptl_absorpt_correction_T_min  0.08011
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.982
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.026
_refine_diff_density_max         3.003
_refine_diff_density_min         -3.729
_refine_diff_density_rms         1.137
_refine_ls_extinction_coef       0.00130(7)
_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   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0390P)^2^+24.0853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                1868
_reflns_number_total             1936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm062349csi20061002_094143.cif
_cod_data_source_block           face
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4001292