Probing non-covalent interactions driving molecular assembly in organo-electronic building blocks
Johnson, Sarah N.; Ellington, Thomas L.; Ngo, Duong T.; Nevarez, Jorge L.; Sparks, Nicholas; Rheingold, Arnold L.; Watkins, Davita L.; Tschumper, Gregory S.; CrystEngComm 21 (2019) 3151–; doi:10.1039/C9CE00219G

data_7232493
_publ_section_title
;
 Probing non-covalent interactions driving molecular assembly in
 organo-electronic building blocks
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3151
_journal_paper_doi               10.1039/C9CE00219G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C8 F5 I, C13 H9 N O2'
_chemical_formula_sum            'C21 H9 F5 I N O2'
_chemical_formula_weight         529.19
_chemical_name_systematic        F5BAI-PyrFur2
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2018-10-30 deposited with the CCDC.    2019-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                86.922(7)
_cell_angle_beta                 70.756(6)
_cell_angle_gamma                68.527(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6980(15)
_cell_length_b                   10.4998(15)
_cell_length_c                   12.215(2)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    200
_cell_measurement_theta_max      68.423
_cell_measurement_theta_min      4.538
_cell_volume                     977.3(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12356
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.418
_diffrn_reflns_theta_min         3.844
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.480
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.1434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1244 before and 0.0633 after correction. The Ratio of minimum to maximum transmission is 0.4480. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0553P)^2^+1.6129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3278
_reflns_number_total             3504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00219g2.cif
_cod_data_source_block           dwat42_a
_cod_depositor_comments
'Adding full bibliography for 7232492--7232493.cif.'
_cod_original_cell_volume        977.2(3)
_cod_database_code               7232493
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.452
_shelx_estimated_absorpt_t_min   0.140
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C13(H13), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
 C21(H21)
;
_shelx_res_checksum              13721
_olex2_submission_special_instructions 'No special instructions were received'