Substituent Effects That Control Conjugated Oligomer Conformation through Non-covalent Interactions.
Sharber, Seth A.; Baral, Rom Nath; Frausto, Fanny; Haas, Terry E.; Müller, Peter; Thomas Iii, Samuel W.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b00878

data_4126301
_publ_section_title
;
 Substituent Effects That Control Conjugated Oligomer Conformation through
 Non-covalent Interactions.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b00878
_journal_year                    2017
_chemical_formula_sum            'C42 H20 F10 O6'
_chemical_formula_weight         810.58
_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-2014/7
_audit_update_record
;
2016-11-15 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 102.768(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7037(15)
_cell_length_b                   5.7576(6)
_cell_length_c                   21.544(2)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.64
_cell_volume                     1778.8(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi, omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.313
_diffrn_reflns_theta_min         1.420
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       Prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          2.000
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_transmission_factor_max   0.9350
_exptl_transmission_factor_min   0.7730
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0531P)^2^+0.9127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3091
_reflns_number_total             3610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00878_si_007.cif
_cod_data_source_block           CO2Me-F5_Blue
_cod_original_cell_volume        1778.7(3)
_cod_database_code               4126301
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              19527
_shelx_hkl_checksum              35905