Diverse dimerization of molecular tweezers with a 2,4,6-triphenyl-1,3,5-triazine spacer in the solid state
Hisamatsu, Yosuke; Aihara, Hidenori; Chemical Communications 46 (2010) 4902–4904; doi:10.1039/c0cc00454e

data_7111710
_publ_section_title
;
 Diverse dimerization of molecular tweezers with a
 2,4,6-triphenyl-1,3,5-triazine spacer in the solid state
;
_journal_issue                   27
_journal_name_full               'Chemical Communications'
_journal_page_first              4902
_journal_page_last               4904
_journal_paper_doi               10.1039/c0cc00454e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C60 H36 N6 '
_chemical_formula_sum            'C60 H36 N6'
_chemical_formula_weight         840.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2010-05-12
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.4788(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.7091(3)
_cell_length_b                   21.3753(4)
_cell_length_c                   15.6390(3)
_cell_measurement_reflns_used    19726
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.1
_cell_volume                     4234.60(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40672
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       24(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.626
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     632
_refine_ls_number_reflns         7711
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                1952
_reflns_number_total             7711
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0CC00454Esup1.cif
_cod_data_source_block           '_yh100225yh31022nd'
_cod_original_cell_volume        4234.58(13)
_cod_original_formula_sum        'C60 H36 N6 '
_cod_database_code               7111710