Asymmetrical [Ni(dmit)2]- Arrangements Induced by (1R,2R)-Cyclohexanediammonium - Crown Ether Supramolecules
Qiong Ye; Tomoyuki Akutagawa; Toru Endo; Shin-ichiro Noro; Takayoshi Nakamura; Ren-Gen Xiong; Inorganic Chemistry 49 (2010) 8591–8600; doi:10.1021/ic101253g

data_4316555
_publ_section_title
;
 Asymmetrical [Ni(dmit)2]- Arrangements Induced by
 (1R,2R)-Cyclohexanediammonium - Crown Ether Supramolecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8591
_journal_page_last               8600
_journal_paper_doi               10.1021/ic101253g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C52 H67 N3 Ni2 O12 S20 '
_chemical_formula_sum            'C52 H67 N3 Ni2 O12 S20'
_chemical_formula_weight         1684.71
_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                97.926(2)
_cell_angle_beta                 91.6030(10)
_cell_angle_gamma                95.911(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8981(5)
_cell_length_b                   12.7022(7)
_cell_length_c                   23.6880(10)
_cell_measurement_reflns_used    38657
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     3523.7(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
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54575
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.322
_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    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.52
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  11728 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.013(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1604
_refine_ls_number_reflns         27521
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2418
_reflns_number_gt                17615
_reflns_number_total             27521
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic101253g_si_002_4.cif
_cod_data_source_block           '__CHDAB18C6'
_cod_original_formula_sum        'C52 H67 N3 Ni2 O12 S20 '
_cod_database_code               4316555