One-dimensional supramolecular columnar structure of trans-syn-trans-dicyclohexano[18]crown-6 and organic ammonium cations
Ohshima, Yu; Kubo, Kazuya; Matsumoto, Takashi; Ye, Heng-Yun; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi; CrystEngComm 18 (2016) 7959–; doi:10.1039/C6CE00980H

data_7225982
_publ_section_title
;
 One-dimensional supramolecular columnar structure of
 trans-syn-trans-dicyclohexano[18]crown-6 and organic ammonium cations
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7959
_journal_paper_doi               10.1039/C6CE00980H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H43 F N Ni O6 S10'
_chemical_formula_sum            'C32 H43 F N Ni O6 S10'
_chemical_formula_weight         935.99
_chemical_name_systematic
(m-fluoroanilinium)(trasn-syn-trans-dicyclohexano[18]crown-6)[Ni(dmit)2]
_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
_audit_update_record
;
2016-04-16 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                77.941(6)
_cell_angle_beta                 77.593(6)
_cell_angle_gamma                81.569(6)
_cell_formula_units_Z            6
_cell_length_a                   13.4658(6)
_cell_length_b                   19.0314(10)
_cell_length_c                   24.7402(10)
_cell_measurement_reflns_used    37363
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.03
_cell_volume                     6021.1(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0441
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            59294
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            deep
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2922.00
_exptl_crystal_size_max          0.496
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.185
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1452
_refine_ls_number_reflns         27358
_refine_ls_number_restraints     346
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0965P)^2^+14.0081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2437
_reflns_number_gt                15115
_reflns_number_total             27358
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ce00980h2.cif
_cod_data_source_block
m-fluoroanilinium_trans-syn-trans-dicyclohexano-18-crown-6_Ni_dmit2
_cod_depositor_comments
'Adding full bibliography for 7225981--7225982.cif.'
_cod_database_code               7225982