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_4305308
_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 H54 N Ni O6 S10 '
_chemical_formula_sum            'C36 H54 N Ni O6 S10'
_chemical_formula_weight         976.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.027(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.770(3)
_cell_length_b                   15.988(4)
_cell_length_c                   19.762(5)
_cell_measurement_reflns_used    30726
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4348.0(18)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41918
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.541
_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    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2052.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     691
_refine_ls_number_reflns         6602
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.0270
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    1134.7400    1562.6900    446.9790
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                6022
_reflns_number_total             9935
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic800271m-file004_4.cif
_cod_data_source_block           '_salt_4'
_cod_original_cell_volume        4347.9(17)
_cod_original_formula_sum        'C36 H54 N Ni O6 S10 '
_cod_database_code               4305308