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_4126306
_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            'C38 H14 F10 N2 O8'
_chemical_formula_weight         816.51
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.455(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.1026(17)
_cell_length_b                   5.6463(7)
_cell_length_c                   17.9272(17)
_cell_measurement_reflns_used    3041
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.49
_cell_measurement_theta_min      3.35
_cell_volume                     1591.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'omega, phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13599
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.761
_diffrn_reflns_theta_min         3.349
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       Needle
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   0.9930
_exptl_transmission_factor_min   0.4810
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0586
_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^)+(0.1101P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2185
_reflns_number_total             2907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00878_si_012.cif
_cod_data_source_block           NO2-F5
_cod_database_code               4126306
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              37637
_shelx_hkl_checksum              84894