LiPbSb3S6: A Semiconducting Sulfosalt with Very Low Thermal Conductivity.
Agha, Eva C.; Malliakas, Christos D.; Im, Jino; Jin, Hosub; Zhao, Li-Dong; Freeman, Arthur J.; Kanatzidis, Mercouri G.; Inorganic chemistry 53 (2014) 673–675; doi:10.1021/ic402262z

data_4337092
_publ_section_title
;
 LiPbSb3S6: A Semiconducting Sulfosalt with Very Low Thermal Conductivity.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              673
_journal_page_last               675
_journal_paper_doi               10.1021/ic402262z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Li0.976 Pb0.911 S6 Sb3.068'
_chemical_formula_weight         761.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.038(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8964(5)
_cell_length_b                   19.7941(18)
_cell_length_c                   8.3942(6)
_cell_measurement_temperature    293
_cell_measurement_theta_max      64.80
_cell_measurement_theta_min      2.86
_cell_volume                     1089.56(15)
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12798
_diffrn_reflns_theta_full        31.97
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_min         2.75
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    22.642
_exptl_absorpt_correction_T_max  0.2027
_exptl_absorpt_correction_T_min  0.0296
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Shape2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.6402
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.87
_refine_diff_density_min         -1.76
_refine_ls_extinction_coef       5000(400)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.71
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_number_constraints    37
_refine_ls_number_parameters     104
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.0286
_refine_ls_shift/su_mean         0.0055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0064I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                2837
_reflns_number_total             3121
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic402262z_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               4337092