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_4330749
_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            'Ba2 Ga Nd S5'
_chemical_formula_weight         648.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1061(11)
_cell_length_b                   8.1061(11)
_cell_length_c                   13.541(3)
_cell_measurement_reflns_used    2420
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      37.4179
_cell_measurement_theta_min      2.9063
_cell_volume                     889.8(3)
_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 15.9149
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2759
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    18.548
_exptl_absorpt_correction_T_max  0.296
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.844
_exptl_crystal_density_meas      ?
_exptl_crystal_description       chip
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.1520
_exptl_crystal_size_mid          0.1170
_exptl_crystal_size_min          0.0650
_refine_diff_density_max         1.527
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.00210(19)
_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   1.125
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_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          0.0507
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                344
_reflns_number_total             366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301750x_si_001_6.cif
_cod_data_source_block           Ba2GaNdS5
_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        889.8(2)
_cod_database_code               4330749