Structural phase transition due to the flexible supramolecule of (4-cyanomethylanilinium)([18]crown-6) in [Ni(dmit)2]− crystal
Ye, Qiong; Akutagawa, Tomoyuki; Ye, Heng-Yun; Hang, Tian; Ge, Jia-Zhen; Xiong, Ren-Gen; Noro, Shin-ichiro; Nakamura, Takayoshi; CrystEngComm 13 (2011) 6185–; doi:10.1039/c1ce05581j

data_7215409
_publ_section_title
;
 Structural phase transition due to the flexible supramolecule of
 (4-cyanomethylanilinium)([18]crown-6) in [Ni(dmit)2]&#x2212; crystal
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6185
_journal_paper_doi               10.1039/c1ce05581j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C26 H33 N2 Ni O6 S10'
_chemical_formula_sum            'C26 H33 N2 Ni O6 S10'
_chemical_formula_weight         848.86
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   25.379(3)
_cell_length_b                   17.642(4)
_cell_length_c                   16.484(5)
_cell_measurement_temperature    300
_cell_volume                     7380(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            105885
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3512.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4938
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
885.2120 1209.9500 332.1070
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                5724
_reflns_number_total             8457
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1ce05581j.txt
_cod_data_source_block           shelxl_
_cod_database_code               7215409