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_7225981
_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_sum            'C32 H44 N Ni O6 S10'
_chemical_formula_weight         917.99
_chemical_name_systematic
' (anilinium)(trasn-syn-trans-dicyclohexano[18]crown-6)[Ni(dmit)2]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-04-16 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                89.8210(17)
_cell_angle_beta                 81.4586(15)
_cell_angle_gamma                79.9673(16)
_cell_formula_units_Z            1
_cell_length_a                   8.0251(4)
_cell_length_b                   10.0806(6)
_cell_length_c                   12.6959(7)
_cell_measurement_reflns_used    8670
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.02
_cell_volume                     999.87(10)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR 2004'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9776
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7195
_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    1.525
_exptl_crystal_description       platelet
_exptl_crystal_F_000             479
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.2132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4083
_reflns_number_total             4494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00980h2.cif
_cod_data_source_block
anilinium_trans-syn-trans-dicyclohexano18crown-6_Ni_dmit_2
_cod_depositor_comments
'Adding full bibliography for 7225981--7225982.cif.'
_cod_original_cell_volume        999.88(10)
_cod_database_code               7225981
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              61550