Magnetism of [Ni(dmit)2] Salts with [Meso- and (1S, 2S)-Diphenyl-1,2-Ethanediammonium]([18]crown-6)2 Supramolecular Cations
Tomoyuki Akutagawa; Kazumasa Matsuura; Asako Hashimoto; Takayoshi Nakamura; Inorganic Chemistry 44 (2005) 4454–4456; doi:10.1021/ic050241d

data_4309115
_publ_section_title
;
Magnetism of [Ni(dmit)2] Salts with [Meso- and (1S,
2S)-Diphenyl-1,2-Ethanediammonium]([18]crown-6)2 Supramolecular Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4454
_journal_page_last               4456
_journal_paper_doi               10.1021/ic050241d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C106 H132 N4 O24 Ni5 S50 '
_chemical_formula_sum            'C106 H132 N4 Ni5 O24 S50'
_chemical_formula_weight         3742.72
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                96.66(1)
_cell_angle_beta                 93.658(1)
_cell_angle_gamma                118.535(8)
_cell_formula_units_Z            1
_cell_length_a                   15.729(3)
_cell_length_b                   16.030(3)
_cell_length_c                   17.204(5)
_cell_measurement_reflns_used    59992
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3749.6(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9560
_diffrn_measured_fraction_theta_max 0.9560
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            98870
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1834
_refine_ls_number_reflns         23812
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.9990
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    10165.1000    14207.8000    4363.5100
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                23732
_reflns_number_total             27509
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic050241dsi20050216_021836.cif
_cod_data_source_block           '_matsuni__________________'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3749(1)
_cod_original_formula_sum        'C106 H132 N4 O24 Ni5 S50 '
_cod_database_code               4309115