Polymorphism and Magnetism of (cis-Cyclohexane-1,4-diammonium)(Dicyclohexano[18]crown-6)2[Ni(dmit)2]2Salts
Ye, Qiong; Akutagawa, Tomoyuki; Noro, Shin-ichiro; Nakamura, Takayoshi; Xiong, Ren-Gen; Crystal Growth & Design 10 (2010) 4856–; doi:10.1021/cg100826c

data_4501991
_publ_section_title
;
 Polymorphism and Magnetism of
 (cis-Cyclohexane-1,4-diammonium)(Dicyclohexano[18]crown-6)2[Ni(dmit)2]2Salts
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4856
_journal_paper_doi               10.1021/cg100826c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C58 H88 N2 Ni2 O12 S20 '
_chemical_formula_sum            'C58 H88 N2 Ni2 O12 S20'
_chemical_formula_weight         1763.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.6284(7)
_cell_angle_beta                 75.5395(10)
_cell_angle_gamma                74.4881(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4995(4)
_cell_length_b                   13.8659(4)
_cell_length_c                   24.1563(7)
_cell_measurement_reflns_used    50004
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3868.1(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61009
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.625
_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    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombhedron
_exptl_crystal_F_000             1844.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.50
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.729
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     945
_refine_ls_number_reflns         13473
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.0099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    16860.8000    23425.2000    6746.3300
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                13406
_reflns_number_total             17509
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg100826c_si_002.cif
_cod_data_source_block           '_cis-dicyclo2-180a'
_cod_original_formula_sum        'C58 H88 N2 Ni2 O12 S20 '
_cod_database_code               4501991