Polymorphs and Structural Phase Transition of [Ni(dmit)2]−Crystals Induced by Flexible (trans-Cyclohexane-1,4-diammonium)(Benzo[18]crown-6)2Supramolecule
Ye, Qiong; Akutagawa, Tomoyuki; Hoshino, Norihisa; Kikuchi, Takemitsu; Noro, Shin-ichiro; Xiong, Ren-Gen; Nakamura, Takayoshi; Crystal Growth & Design 11 (2011) 4175–; doi:10.1021/cg2007556

data_4501130
_publ_section_title
;
 Polymorphs and Structural Phase Transition of [Ni(dmit)2]&#x2212;Crystals
 Induced by Flexible
 (trans-Cyclohexane-1,4-diammonium)(Benzo[18]crown-6)2Supramolecule
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4175
_journal_paper_doi               10.1021/cg2007556
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C25 H32 N Ni O6 S10'
_chemical_formula_sum            'C25 H32 N Ni O6 S10'
_chemical_formula_weight         821.83
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.129(2)
_cell_angle_beta                 108.401(3)
_cell_angle_gamma                103.634(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6603(12)
_cell_length_b                   13.1917(11)
_cell_length_c                   13.4851(12)
_cell_measurement_reflns_used    8838
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.10
_cell_volume                     1737.5(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17054
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             850.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7839
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0383P)^2^+1.7191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                4213
_reflns_number_total             7839
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg2007556_si_002.cif
_cod_data_source_block           '_trans-benzo2-rt'
_cod_database_code               4501130