Spin Frustration in an Organic Radical Ion Salt Based on a Kagome-Coupled Chain Structure.
Postulka, Lars; Winter, Stephen M.; Mihailov, Adam G.; Mailman, Aaron; Assoud, Abdeljalil; Robertson, Craig M.; Wolf, Bernd; Lang, Michael; Oakley, Richard T.; Journal of the American Chemical Society 138 (2016) 10738–10741; doi:10.1021/jacs.6b05079

data_4130594
_publ_section_title
;
 Spin Frustration in an Organic Radical Ion Salt Based on a Kagome-Coupled
 Chain Structure.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10738
_journal_page_last               10741
_journal_paper_doi               10.1021/jacs.6b05079
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C6 Cl2 N2 S4, Ga Br4'
_chemical_formula_sum            'C6 Br4 Cl2 Ga N2 S4'
_chemical_formula_weight         688.58
_chemical_name_common            '[QT][GaBr4]'
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.6489(4)
_cell_length_b                   13.6489(4)
_cell_length_c                   7.9023(3)
_cell_measurement_reflns_used    1064
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     1274.91(7)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       'Omega scan'
_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  0.0398
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16656
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         1.723
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.811
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.691
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             957
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Flack x determined using 1230 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.078(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+4.4021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                3060
_reflns_number_total             4045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05079_si_003.cif
_cod_data_source_block           '[Kagome][GaBr4]100k'
_cod_original_cell_volume        1274.91(9)
_cod_database_code               4130594
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.798
_shelx_res_checksum              55018
_shelx_hkl_checksum              77446