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_7111708
_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         'C47 H29 N5 '
_chemical_formula_sum            'C47 H29 N5'
_chemical_formula_weight         663.78
_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'
_cell_angle_alpha                66.7194(8)
_cell_angle_beta                 84.1129(9)
_cell_angle_gamma                79.5695(10)
_cell_formula_units_Z            2
_cell_length_a                   8.71139(16)
_cell_length_b                   12.8031(2)
_cell_length_c                   15.9144(3)
_cell_measurement_reflns_used    12223
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.0
_cell_volume                     1602.57(5)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17996
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.809
_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    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     498
_refine_ls_number_reflns         5736
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                3261
_reflns_number_total             5736
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C0CC00454Esup1.cif
_cod_data_source_block           yh042309
_cod_original_formula_sum        'C47 H29 N5 '
_cod_database_code               7111708