Self-Assembly of C3-Symmetrical Hexaaryltriindoles Driven by Solvophobic and CH-π Interactions
Eva M. García-Frutos; Gunther Hennrich; Enrique Gutierrez; Angeles Monge; Berta Gómez-Lor; Journal of Organic Chemistry 75 (2010) 1070–1076; doi:10.1021/jo902013v

data_4025220
_publ_contact_author_address
;Instituto de Ciencia de Materiales
        CSIC
        Sor Juana Ines de la Cruz 3
        28049 MADRID
        Spain
;
_publ_contact_author_email       bgl@icmm.csic.es
_publ_contact_author_fax         +34913720623
_publ_contact_author_name        'Berta Gomez-Lor'
_publ_contact_author_phone       +34913349031
_publ_section_title
;
 Self-Assembly of C3-Symmetrical Hexaaryltriindoles Driven by Solvophobic
 and CH-\p Interactions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1070
_journal_page_last               1076
_journal_paper_doi               10.1021/jo902013v
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C112 H125 N9 O5'
_chemical_formula_sum            'C112 H125 N9 O5'
_chemical_formula_weight         1677.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                76.506(4)
_cell_angle_beta                 70.271(3)
_cell_angle_gamma                85.488(4)
_cell_formula_units_Z            2
_cell_length_a                   16.998(3)
_cell_length_b                   17.548(3)
_cell_length_c                   19.521(4)
_cell_measurement_reflns_used    2048
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.27
_cell_measurement_theta_min      2.17
_cell_volume                     5329.6(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.515
_diffrn_measured_fraction_theta_max 0.515
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.2540
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16438
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         12673
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.2559
_refine_ls_R_factor_gt           0.1352
_refine_ls_shift/su_max          1.030
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3524
_refine_ls_wR_factor_ref         0.3988
_reflns_number_gt                4695
_reflns_number_total             12673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902013v_si_003.cif
_cod_data_source_block           2d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5329.8(18)
_cod_database_code               4025220