Use of Halogen Bonding in a Molecular Solid Solution to Simultaneously Control Spin and Charge
Kawaguchi, Genta; Maesato, Mitsuhiko; Komatsu, Tokutaro; Imakubo, Tatsuro; Kiswandhi, Andhika; Graf, David; Kitagawa, Hiroshi; Chemistry of Materials 28 (2016) 7276–; doi:10.1021/acs.chemmater.6b02495

data_4003292
_publ_section_title
;
 Use of Halogen Bonding in a Molecular Solid Solution to Simultaneously
 Control Spin and Charge
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7276
_journal_paper_doi               10.1021/acs.chemmater.6b02495
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         '2(C8 H4 I2 S2 Se4), Br4 Fe'
_chemical_formula_sum            'C16 H8 Br4 Fe I4 S4 Se8'
_chemical_formula_weight         1843.23
_chemical_name_common            (DIETSe)2FeBr4
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.343(2)
_cell_length_b                   36.610(11)
_cell_length_c                   13.592(4)
_cell_measurement_reflns_used    4703
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.23
_cell_volume                     3653.9(18)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10054
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.576
_diffrn_reflns_theta_min         2.225
_diffrn_source                   'rotating anode with a mirror focusing unit'
_exptl_absorpt_coefficient_mu    16.379
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+30.8067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1897
_reflns_number_total             2276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b02495_si_004.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3653.7(19)
_cod_database_code               4003292
_shelxl_version_number           2014-3
_shelx_res_checksum              64371
_shelx_hkl_checksum              4449