Ba3LnInS6 (Ln = Pr, Sm, Gd, Yb) and Ba2LnGaS5 (Ln = Pr, Nd): Syntheses, Structures, and Magnetic and Optical Properties
Kai Feng; Youguo Shi; Wenlong Yin; Wendong Wang; Jiyong Yao; Yicheng Wu; Inorganic Chemistry 51 (2012) 11144–11149; doi:10.1021/ic301750x

data_4330747
_publ_section_title
;
 Ba3LnInS6 (Ln = Pr, Sm, Gd, Yb) and Ba2LnGaS5 (Ln = Pr, Nd): Syntheses,
 Structures, and Magnetic and Optical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11144
_journal_page_last               11149
_journal_paper_doi               10.1021/ic301750x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba3 In S6 Yb'
_chemical_formula_weight         892.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.0565(17)
_cell_length_b                   12.0565(17)
_cell_length_c                   13.713(3)
_cell_measurement_reflns_used    2155
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.9703
_cell_measurement_theta_min      2.4518
_cell_volume                     1726.3(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3896
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    21.158
_exptl_absorpt_correction_T_max  0.013
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.150
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2298
_exptl_crystal_size_max          0.3300
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2450
_refine_diff_density_max         0.876
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       0.00043(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   0.922
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                535
_reflns_number_total             562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301750x_si_001_4.cif
_cod_data_source_block           Ba3InYbS6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_cell_volume        1726.2(5)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4330747