Ferromagnetic and Antiferromagnetic Coupling of [Ni(dmit)2]-Anion Layers Induced by Cs+2(benzo[18]crown-6)3 Supramolecule
Tomoyuki Akutagawa; Kozo Shitagami; Masaki Aonuma; Shin-ichiro Noro; Takayoshi Nakamura; Inorganic Chemistry 48 (2009) 4454–4461; doi:10.1021/ic9001847

data_4302129
_publ_section_title
;
Ferromagnetic and Antiferromagnetic Coupling of [Ni(dmit)2]-Anion Layers
Induced by Cs+2(benzo[18]crown-6)3 Supramolecule
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4454
_journal_page_last               4461
_journal_paper_doi               10.1021/ic9001847
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C46 H48 Cs Ni O12 S10 '
_chemical_formula_sum            'C46 H48 Cs Ni O12 S10'
_chemical_formula_weight         1305.08
_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                90.0000
_cell_angle_beta                 100.8510(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.7024(5)
_cell_length_b                   24.1190(10)
_cell_length_c                   15.3970(5)
_cell_measurement_reflns_used    51527
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     5362.3(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            79511
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2652.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     632
_refine_ls_number_reflns         12191
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0485P)^2^+1.6487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                8141
_reflns_number_total             12191
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic9001847_si_002_2.cif
_cod_data_source_block           '_takuta'
_cod_original_formula_sum        'C46 H48 Cs Ni O12 S10 '
_cod_database_code               4302129