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_7237553
_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 H22 Cl6 F10 O4'
_chemical_formula_weight         1041.10
_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
_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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_cell_angle_gamma                88.186(19)
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_cell_measurement_theta_min      2.37
_cell_volume                     1062.6(9)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16511
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    0.495
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_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.180
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_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.049
_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^)+(0.0331P)^2^+1.2990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1068
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_reflns_number_gt                3760
_reflns_number_total             4063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05612a2.cif
_cod_data_source_block           WM0173_0m_a
_cod_original_cell_volume        1062.5(9)
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_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.948
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_shelx_res_checksum              10024
_shelx_hkl_checksum              11716