Twisting and piezochromism of phenylene-ethynylenes with aromatic interactions between side chains and main chains
Pawle, R. H.; Haas, T. E.; Müller, P.; Thomas III, S. W.; Chem. Sci. 5 (2014) 4184–; doi:10.1039/C4SC01466A

data_1517241
_publ_section_title
;
 Twisting and piezochromism of phenylene-ethynylenes with aromatic
 interactions between side chains and main chains
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              4184
_journal_paper_doi               10.1039/C4SC01466A
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C40 H20 F10 O6'
_chemical_formula_weight         786.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.881(7)
_cell_angle_beta                 81.961(7)
_cell_angle_gamma                75.475(7)
_cell_formula_units_Z            1
_cell_length_a                   6.816(2)
_cell_length_b                   7.448(3)
_cell_length_c                   16.417(6)
_cell_measurement_temperature    100(2)
_cell_volume                     790.2(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11514
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.856
_exptl_absorpt_coefficient_mu    0.150
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0751
_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^)+(0.1469P)^2^+0.3675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2558
_reflns_number_total             3224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01466a1.cif
_cod_data_source_block           RP100913_0m_a_a
_cod_depositor_comments
'Adding full bibliography for 1517239--1517244.cif.'
_cod_database_code               1517241
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-3
_shelx_res_checksum              86715
_shelx_hkl_checksum              37437