Heterotriangulenes π-Expanded at Bridging Positions.
Chou, Chih-Ming; Saito, Shohei; Yamaguchi, Shigehiro; Organic letters 16 (2014) 2868–2871; doi:10.1021/ol501004g

data_1516234
_publ_section_title
;
 Heterotriangulenes \p-Expanded at Bridging Positions.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2868
_journal_page_last               2871
_journal_paper_doi               10.1021/ol501004g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C78 H32 F15 N'
_chemical_formula_sum            'C78 H32 F15 N'
_chemical_formula_weight         1268.04
_chemical_name_systematic
;
 Partially cyclized heterotriangulenes
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-03-08 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 114.2273(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.7374(5)
_cell_length_b                   16.7330(3)
_cell_length_c                   30.1520(8)
_cell_measurement_reflns_used    22264
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      136.61
_cell_measurement_theta_min      6.43
_cell_volume                     11841.7(4)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2011)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2011)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'RIGAKU RAPID AUTO'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            93235
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         67.998
_diffrn_reflns_theta_min         3.215
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RIGAKU ABSCOR'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         10761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.0825
_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^)+(0.1154P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4981
_reflns_number_total             10761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol501004g_si_003.cif
_cod_data_source_block           compound_7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516232--1516234.cif.
;
_cod_database_code               1516234
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.952
_shelxl_version_number           2013-4
_shelx_res_checksum              81411
_shelx_hkl_checksum              1927