Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.
Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi; The journal of physical chemistry. B 110 (2006) 5897–5904; doi:10.1021/jp055574a

data_1505700
_publ_section_title
;
 Structural phase transition of magnetic [Ni(dmit)2]- salts induced by
 supramolecular cation structures of (M+)([12]crown-4)2.
;
_journal_issue                   12
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              5897
_journal_page_last               5904
_journal_paper_doi               10.1021/jp055574a
_journal_volume                  110
_journal_year                    2006
_chemical_formula_moiety         'C22 H32 Li O8 Ni S10 '
_chemical_formula_sum            'C22 H32 Li Ni O8 S10'
_chemical_formula_weight         810.73
_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                90.87(19)
_cell_angle_beta                 91.28(18)
_cell_angle_gamma                103.59(18)
_cell_formula_units_Z            8
_cell_length_a                   12.12(3)
_cell_length_b                   20.95(5)
_cell_length_c                   27.35(5)
_cell_measurement_reflns_used    63423
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      3.0
_cell_volume                     6747(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.139
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            81169
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.884
_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    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3352.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         28994
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3736
_reflns_number_gt                12513
_reflns_number_total             28994
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp055574asi20060118_095319.cif
_cod_data_source_block           '_matsuju__________________'
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-08-30
;
_cod_original_cell_volume        6743(27)
_cod_original_formula_sum        'C22 H32 Li O8 Ni S10 '
_cod_database_code               1505700