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_7232492
_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 S2'
_chemical_formula_sum            'C21 H9 F5 I N S2'
_chemical_formula_weight         561.31
_chemical_name_systematic        F5BAI-PyrThio2
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-28
_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                90
_cell_angle_beta                 104.408(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.921(3)
_cell_length_b                   16.418(4)
_cell_length_c                   10.642(2)
_cell_measurement_reflns_used    5745
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.180
_cell_measurement_theta_min      2.329
_cell_volume                     2017.3(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13126
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         3.045
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  0.3790
_exptl_absorpt_correction_T_min  0.3418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0364 before and 0.0322 after correction. The Ratio of minimum to maximum transmission is 0.9018. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4976
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+1.0552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4302
_reflns_number_total             4976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00219g2.cif
_cod_data_source_block           dwat35_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232492--7232493.cif.
;
_cod_database_code               7232492
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.756
_shelx_estimated_absorpt_t_min   0.616
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2A-C3A
 1.38 with sigma of 0.02
 C3-C2
 1.38 with sigma of 0.02
 C00U-C00T
 1.38 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C3A)=Sof(S0AB)=Sof(C1AB)=Sof(H1AB)=Sof(C2AB)=Sof(H2AB)=Sof(C2A)=Sof(H2A)=
 1-FVAR(1)
 Sof(S0AA)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C2AA)=Sof(H2AA)=Sof(C1AA)=Sof(H1AA)=
 FVAR(1)
 Sof(S0)=Sof(C0AA)=Sof(H0AA)=Sof(C00V)=Sof(H00V)=1-FVAR(2)
 Sof(S003)=Sof(C00T)=Sof(H00T)=Sof(C00U)=Sof(H00U)=FVAR(2)
 Sof(C00S)=Sof(H00S)=1-FVAR(3)
 Sof(C00R)=Sof(H00R)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00J(H00J), C00R(H00R), C00T(H00T), C00U(H00U),
 C2(H2), C2AA(H2AA), C1AA(H1AA), C1AB(H1AB), C2AB(H2AB), C2A(H2A), C0AA(H0AA),
 C00V(H00V), C00S(H00S)
;
_shelx_res_checksum              34128
_olex2_submission_special_instructions 'No special instructions were received'