Programmed twisting of phenylene–ethynylene linkages from aromatic stacking interactions
Mullin, William J.; Pawle, Robert H.; Sharber, Seth A.; Müller, Peter; Thomas, Samuel W.; Journal of Materials Chemistry C 7 (2019) 1198–; doi:10.1039/C8TC05612A

data_7237559
_publ_section_title
;
 Programmed twisting of phenylene--ethynylene linkages from aromatic
 stacking interactions
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1198
_journal_paper_doi               10.1039/C8TC05612A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C46 H32 F10 O6'
_chemical_formula_weight         870.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-10-24 deposited with the CCDC.
2018-12-18 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_theta_max         30.586
_diffrn_reflns_theta_min         2.017
_exptl_absorpt_coefficient_mu    0.132
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_exptl_absorpt_correction_T_min  0.7231
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       Prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.200
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_exptl_crystal_size_min          0.150
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_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.7491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                5023
_reflns_number_total             5823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05612a2.cif
_cod_data_source_block           WM02113_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237559
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.974
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_shelx_res_checksum              17299
_shelx_hkl_checksum              55567