Recognition of the π-hole donor ability of iodopentafluorobenzene ‒ a conventional σ-hole donor for crystal engineering involving halogen bonding
Eliseeva, Anastasiya A.; Ivanov, Daniil M.; Novikov, Alexander S.; Kukushkin, Vadim Yu.; CrystEngComm 21 (2019) 616–; doi:10.1039/C8CE01851K

data_7231946
_publ_section_title
;
 Recognition of the \p-hole donor ability of iodopentafluorobenzene -- a
 conventional \s-hole donor for crystal engineering involving halogen
 bonding
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              616
_journal_paper_doi               10.1039/C8CE01851K
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'I3 Pt, C6 F5 I, C16 H36 N'
_chemical_formula_sum            'C22 H36 F5 I4 N Pt'
_chemical_formula_weight         1112.21
_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_block_doi                 10.5517/ccdc.csd.cc20z3mr
_audit_creation_date             2018-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-29 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                80.144(4)
_cell_angle_beta                 75.835(4)
_cell_angle_gamma                78.965(5)
_cell_formula_units_Z            2
_cell_length_a                   9.3533(5)
_cell_length_b                   12.0866(7)
_cell_length_c                   14.5096(6)
_cell_measurement_reflns_used    6909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0130
_cell_measurement_theta_min      3.0650
_cell_volume                     1547.65(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -62.00  -36.00   1.0000   10.5700
omega____ theta____ kappa____ phi______ frames
    -      -23.2058 -178.0000 -180.0000 26

  2 omega   18.00   93.00   1.0000   10.5700
omega____ theta____ kappa____ phi______ frames
    -       24.2996   57.0000  120.0000 75

  3 omega  -25.00   66.00   1.0000   10.5700
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000  -90.0000 91

  4 omega  -45.00    8.00   1.0000   10.5700
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -57.0000  -30.0000 53

  5 omega   39.00   66.00   1.0000   10.5700
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000  120.0000 27

  6 omega   -4.00   92.00   1.0000   10.5700
omega____ theta____ kappa____ phi______ frames
    -       24.2996   77.0000   30.0000 96

  7 omega   21.00   85.00   1.0000   10.5700
omega____ theta____ kappa____ phi______ frames
    -       24.2996   57.0000 -150.0000 64

  8 omega  -45.00    5.00   1.0000   10.5700
omega____ theta____ kappa____ phi______ frames
    -      -23.2058   57.0000 -180.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
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_diffrn_orient_matrix_UB_11      -0.0708956000
_diffrn_orient_matrix_UB_12      0.0125846000
_diffrn_orient_matrix_UB_13      -0.0121231000
_diffrn_orient_matrix_UB_21      -0.0011524000
_diffrn_orient_matrix_UB_22      -0.0589396000
_diffrn_orient_matrix_UB_23      0.0023877000
_diffrn_orient_matrix_UB_31      -0.0352593000
_diffrn_orient_matrix_UB_32      -0.0021772000
_diffrn_orient_matrix_UB_33      0.0493299000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15865
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_min         2.634
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49783
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.367
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6632
_reflns_number_total             7859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01851k2.cif
_cod_data_source_block           eaa013
_cod_depositor_comments
'Adding full bibliography for 7231945--7231946.cif.'
_cod_database_code               7231946
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C38 H76 N2 Pt2 I8'
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C7(H7A,H7B), C5(H5A,H5B), C10(H10A,H10B), C6(H6A,H6B), C1(H1A,
 H1B), C14(H14A,H14B), C13(H13A,H13B), C15(H15A,H15B), C11(H11A,H11B), C3(H3A,
 H3B), C2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              29640
_olex2_submission_special_instructions 'No special instructions were received'