Solid-State Molecular Rotators of Anilinium and Adamantylammonium in [Ni(dmit)2]- Salts with Diverse Magnetic Properties
Tomoyuki Akutagawa; Daisuke Sato; Hiroyuki Koshinaka; Masaaki Aonuma; Shin-ichiro Noro; Sadamu Takeda; Takayoshi Nakamura; Inorganic Chemistry 47 (2008) 5951–5962; doi:10.1021/ic800271m

data_4305307
_publ_contact_author_email       takuta@es.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-4972
_publ_contact_author_name        'Tomoyuki Akutagawa'
_publ_contact_author_phone       +81-11-706-2884
_publ_section_title
;
Solid-State Molecular Rotators of Anilinium and Adamantylammonium in
[Ni(dmit)2]- Salts with Diverse Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5951
_journal_page_last               5962
_journal_paper_doi               10.1021/ic800271m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C36 H42 N Ni O6 S10 '
_chemical_formula_sum            'C36 H42 N Ni O6 S10'
_chemical_formula_weight         964.03
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   21.49(4)
_cell_length_b                   9.091(15)
_cell_length_c                   22.55(4)
_cell_measurement_reflns_used    425
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.9
_cell_volume                     4405(13)
_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    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.050
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20156
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.110
_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    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2004.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1583
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    16217.0000    22811.2000    7453.6400
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                1419
_reflns_number_total             2632
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic800271m-file004_3.cif
_cod_data_source_block           '_salt_3'
_cod_original_cell_volume        4407(12)
_cod_original_formula_sum        'C36 H42 N Ni O6 S10 '
_cod_database_code               4305307