Supramolecular Rotor: Adamantylammonium([18]crown-6) in [Ni(dmit)2]- Salt
Daisuke Sato; Tomoyuki Akutagawa; Sadamu Takeda; Shin-ichiro Noro; Takayoshi Nakamura; Inorganic Chemistry 46 (2007) 363–365; doi:10.1021/ic061831u

data_4307293
_publ_section_title
;
Supramolecular Rotor: Adamantylammonium([18]crown-6) in [Ni(dmit)2]- Salt
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              363
_journal_page_last               365
_journal_paper_doi               10.1021/ic061831u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C28 H42 N Ni O6 S10 '
_chemical_formula_sum            'C28 H42 N Ni O6 S10'
_chemical_formula_weight         867.94
_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                68.231(20)
_cell_angle_beta                 72.82(2)
_cell_angle_gamma                83.22(2)
_cell_formula_units_Z            2
_cell_length_a                   11.049(5)
_cell_length_b                   13.490(8)
_cell_length_c                   14.673(9)
_cell_measurement_reflns_used    11960
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1940.3(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18909
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.465
_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    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             906.00
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5265
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.1157
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    13714.3000    19101.1000    5803.1500
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                5217
_reflns_number_total             8710
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic061831usi20061127_074503.cif
_cod_data_source_block           '_adaman'
_cod_original_cell_volume        1940.4(18)
_cod_original_formula_sum        'C28 H42 N Ni O6 S10 '
_cod_database_code               4307293