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_4126303
_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            'C40 H18 F6 N2 O4'
_chemical_formula_weight         704.56
_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
;
2017-01-21 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 93.177(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8046(18)
_cell_length_b                   22.141(9)
_cell_length_c                   14.748(6)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.05
_cell_measurement_theta_min      2.83
_cell_volume                     1566.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_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  0.0912
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9920
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        21.148
_diffrn_reflns_theta_max         21.148
_diffrn_reflns_theta_min         2.767
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       Needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.9760
_exptl_transmission_factor_min   0.9420
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.2047
_refine_ls_R_factor_gt           0.1882
_refine_ls_shift/su_max          0.753
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1437P)^2^+77.9892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4651
_refine_ls_wR_factor_ref         0.4726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1131
_reflns_number_total             1438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00878_si_005.cif
_cod_data_source_block           CN-F3
_cod_original_cell_volume        1566.5(10)
_cod_database_code               4126303
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              27904
_shelx_hkl_checksum              29477