Columnar self-assembly of rhomboid macrocyclic molecules via step-like intermolecular interaction. Crystal formation and gelation
Tomohito Ide; Daisuke Takeuchi; Kohtaro Osakada; Chem.Commun. 48 (2012) 278–; doi:10.1039/c1cc15311k

data_7107135
_publ_section_title
;
 Columnar self-assembly of rhomboid macrocyclic molecules via step-like
 intermolecular interaction. Crystal formation and gelation
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              278
_journal_paper_doi               10.1039/c1cc15311k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C90 H80 N4 '
_chemical_formula_sum            'C90 H80 N4'
_chemical_formula_weight         1217.65
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.541(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.424(14)
_cell_length_b                   17.14(3)
_cell_length_c                   23.45(4)
_cell_measurement_reflns_used    5522
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      3.1
_cell_volume                     3786(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31070
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     464
_refine_ls_number_reflns         1709
_refine_ls_R_factor_gt           0.1181
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0188Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2957
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1cc15311k.txt
_cod_data_source_block           global
_cod_original_cell_volume        3786(10)
_cod_original_formula_sum        'C90 H80 N4 '
_cod_database_code               7107135