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_7237551
_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            'C40 H16 F10 O4 S2'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-24 deposited with the CCDC.
2018-12-18 downloaded from the CCDC.
;
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_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.30
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
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_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.830
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.830
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_diffrn_reflns_theta_full        23.726
_diffrn_reflns_theta_max         23.726
_diffrn_reflns_theta_min         1.151
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
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_refine_diff_density_max         0.387
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0729
_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^)+(0.1614P)^2^+1.3482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                1760
_reflns_number_total             2174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05612a2.cif
_cod_data_source_block           WM0189_1_0ma_a
_cod_original_cell_volume        1720(3)
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_shelxl_version_number     2014/7
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