Spin frustration in antiperovskite systems: (TTF.+ or TSF.+)3[(Mo6X14)2-Y-]
Takaaki Hiramatsu; Yukihiro Yoshida; Gunzi Saito; Akihiro Otsuka; Hideki Yamochi; Yasuhiro Shimizu; Yuma Hattori; Yuto Nakamura; Hideo Kishida; Hiroshi Ito; Kaplan Kirakci; Stephane Cordier; Christiane Perrin; Journal of Materials Chemistry C 3 (2015) 11046–11054; doi:10.1039/C5TC02075A

data_7234497
_publ_section_title
;
 Spin frustration in antiperovskite systems: (TTF.+ or
 TSF.+)3[(Mo6X14)2-Y-]
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11046
_journal_page_last               11054
_journal_paper_doi               10.1039/C5TC02075A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         '(C6 S4 H4 +)3, Mo6 Br14 2-, Br -'
_chemical_formula_sum            'C18 H12 Br15 Mo6 S12'
_chemical_formula_weight         2387.29
_chemical_name_common
; 
(TTF)3[(Mo6B14)Br] 
;
_space_group_IT_number           148
_space_group_name_Hall           '-P 3*'
_space_group_name_H-M_alt        'R -3 :R'
_symmetry_cell_setting           rhombohedral
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.1590(10)
_cell_angle_beta                 101.1590(10)
_cell_angle_gamma                101.1590(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8797(5)
_cell_length_b                   10.8797(5)
_cell_length_c                   10.8797(5)
_cell_measurement_reflns_used    3804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.41
_cell_volume                     1203.35(10)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 '
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6614
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    14.509
_exptl_absorpt_correction_T_max  0.2958
_exptl_absorpt_correction_T_min  0.2037
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 APEX2 Software
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1089
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.569
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0167P)^2^+4.2907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                1629
_reflns_number_total             1800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-11046.cif
_cod_data_source_block           TTF3_Mo6Br14_Br_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Rhombohedral' was changed
to 'rhombohedral' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'R -3   '
_cod_database_code               7234497