#------------------------------------------------------------------------------
#$Date: 2019-08-21 10:00:15 +0300 (Wed, 21 Aug 2019) $
#$Revision: 217633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/62/1516233.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1516233
loop_
_publ_author_name
'Chou, Chih-Ming'
'Saito, Shohei'
'Yamaguchi, Shigehiro'
_publ_section_title
;
 Heterotriangulenes π-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         'C102 H42 F15 N, 17/5(C6 H5 Cl)'
_chemical_formula_sum            'C122.4 H59 Cl3.4 F15 N'
_chemical_formula_weight         1949.03
_chemical_name_systematic
;
 Dibenzo[c,g]fluorenyl-substituted heterotriangulene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-03-08 # Formatted by publCIF
;
_cell_angle_alpha                100.0100(7)
_cell_angle_beta                 99.1855(7)
_cell_angle_gamma                99.1177(7)
_cell_formula_units_Z            10
_cell_length_a                   26.3661(5)
_cell_length_b                   26.5069(5)
_cell_length_c                   39.8191(7)
_cell_measurement_reflns_used    189811
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      136.420
_cell_measurement_theta_min      6.080
_cell_volume                     26552.9(9)
_computing_cell_refinement       'CrystalClear 4.0 (Rigaku, 2012)'
_computing_data_collection       'CrystalClear 4.0 (Rigaku, 2012)'
_computing_data_reduction        'CrystalClear 4.0 (Rigaku, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXD-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'RIGAKU RAPID AUTO'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            497164
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.039
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RIGAKU ABSCOR'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9932
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     6364
_refine_ls_number_reflns         95643
_refine_ls_number_restraints     909
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1692
_refine_ls_R_factor_gt           0.1238
_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/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3372
_refine_ls_wR_factor_ref         0.3744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40902
_reflns_number_total             95643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol501004g_si_004.cif
_cod_data_source_block           compound_9
_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.

2019-08-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C612 H295 Cl17 F75 N5'
_cod_original_formula_weight         9745.16
_cod_original_formula_moiety         '5(C102 H42 F15 N), 17(C6 H5 Cl)'
_cod_original_formula_units_Z            2
_cod_database_code               1516233
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.929
_shelxl_version_number           2013-4
