2,6,10-Triphenylenotriyne: a star-shaped trisaryne.
Pozo, Iago; Peña, Diego; Guitián, Enrique; Pérez, Dolores; Chemical communications (Cambridge, England) 56 (2020) 12853–12856; doi:10.1039/d0cc05686c

data_7127280
_publ_section_title
;
 2,6,10-Triphenylenotriyne: a star-shaped trisaryne.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12853
_journal_page_last               12856
_journal_paper_doi               10.1039/d0cc05686c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2(C50 H30 O), 3(C H Cl3)'
_chemical_formula_sum            'C103 H63 Cl9 O2'
_chemical_formula_weight         1651.58
_chemical_name_common            IP480F2F3
_chemical_name_systematic        IP480F2F3
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-09-01 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                85.569(2)
_cell_angle_beta                 82.256(2)
_cell_angle_gamma                71.671(2)
_cell_formula_units_Z            2
_cell_length_a                   15.3787(5)
_cell_length_b                   16.0584(6)
_cell_length_c                   16.3664(6)
_cell_measurement_reflns_used    7070
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      67.1631
_cell_measurement_theta_min      2.7266
_cell_volume                     3799.1(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'ORTEP 2014.1 (Farrugia, 2012)'
_computing_publication_material  'IUCr Journals printCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            88736
_diffrn_reflns_theta_full        67.40
_diffrn_reflns_theta_max         67.40
_diffrn_reflns_theta_min         2.73
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.855
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         13667
_refine_ls_number_restraints     837
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0874
_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^)+(0.1663P)^2^+0.9368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2814
_reflns_number_gt                8344
_reflns_number_total             13667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05686c2.cif
_cod_data_source_block           20GRC002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127280.cif.
;
_cod_database_code               7127280
_shelx_res_checksum              11398
_shelx_hkl_checksum              93517