Synthesis, Crystal and Electronic Structures, and Thermoelectric Properties of the Novel Cluster Compound Ag3In2Mo15Se19
Gougeon, Patrick; Gall, Philippe; Al Rahal Al Orabi, Rabih; Fontaine, Bruno; Gautier, Régis; Potel, Michel; Zhou, Tong; Lenoir, Bertrand; Colin, Malika; Candolfi, Christophe; Dauscher, Anne; Chemistry of Materials 24 (2012) 2899–; doi:10.1021/cm3009557

data_4001669
_publ_section_title
;
 Synthesis, Crystal and Electronic Structures, and Thermoelectric
 Properties of the Novel Cluster Compound Ag3In2Mo15Se19
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2899
_journal_paper_doi               10.1021/cm3009557
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Ag3 In2 Mo15 Se19'
_chemical_formula_weight         3492.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.97550(10)
_cell_length_b                   9.97550(10)
_cell_length_c                   57.2943(9)
_cell_measurement_reflns_used    38275
_cell_measurement_temperature    293
_cell_measurement_theta_max      43.97
_cell_measurement_theta_min      2.91
_cell_volume                     4937.55(10)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       111
_diffrn_reflns_limit_l_min       -107
_diffrn_reflns_number            47059
_diffrn_reflns_theta_full        44.01
_diffrn_reflns_theta_max         43.97
_diffrn_reflns_theta_min         3.7
_exptl_absorpt_coefficient_mu    29.8520
_exptl_absorpt_correction_T_max  0.1848
_exptl_absorpt_correction_T_min  0.0243
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.0452
_exptl_crystal_description       'multi-faceted fragment'
_exptl_crystal_F_000             9086
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.111
_refine_diff_density_max         1.95
_refine_diff_density_min         -1.76
_refine_ls_extinction_coef       1330(40)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.17
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_number_constraints    0
_refine_ls_number_parameters     80
_refine_ls_number_reflns         4280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0053
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                3048
_reflns_number_total             4280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm3009557_si_001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-R 3;-2"c'
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4001669
_exptl_absorpt_correction_t_ave  0.1079