π-extended [12]cycloparaphenylenes: from a hexaphenylbenzene cyclohexamer to its unexpected C2-symmetric congener
Golling, Florian E.; Osella, Silvio; Quernheim, Martin; Wagner, Manfred; Beljonne, David; Müllen, Klaus; Chem. Sci. 6 (2015) 7072–; doi:10.1039/C5SC02547H

data_1530395
_publ_section_title
;
 \p-extended [12]cycloparaphenylenes: from a hexaphenylbenzene
 cyclohexamer to its unexpected C2-symmetric congener
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              7072
_journal_paper_doi               10.1039/C5SC02547H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C46 H52 Br2'
_chemical_formula_sum            'C46 H52 Br2'
_chemical_formula_weight         764.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-11-08 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      213(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      ' 138 frames, detector distance = 70 mm'
_diffrn_measurement_method       'rotation method'
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_diffrn_radiation_monochromator  'plane graphite'
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13258
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_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.5389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
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_reflns_number_gt                3376
_reflns_number_total             4974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc02547h2.cif
_cod_data_source_block           feg4543
_cod_depositor_comments
'Adding full bibliography for 1530394--1530395.cif.'
_cod_database_code               1530395
_shelx_estimated_absorpt_t_min   0.737
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