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_7231945
_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         'I6 Pt2, 2(C16 H36 N)'
_chemical_formula_sum            'C32 H72 I6 N2 Pt2'
_chemical_formula_weight         1636.49
_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_block_doi                 10.5517/ccdc.csd.cc20z3lq
_audit_creation_date             2018-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-10-29 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.602(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5589(3)
_cell_length_b                   13.8558(3)
_cell_length_c                   23.7553(4)
_cell_measurement_reflns_used    14751
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9370
_cell_measurement_theta_min      3.0110
_cell_volume                     4694.13(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   14.00   47.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058   38.0000  -30.0000 33

  2 omega  -68.00   -1.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058  -77.0000   90.0000 67

  3 omega  -51.00   32.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058   77.0000 -150.0000 83

  4 omega  -75.00  -42.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058 -178.0000 -150.0000 33

  5 omega  -95.00  -57.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058 -178.0000  -90.0000 38

  6 omega  -49.00  -15.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058   38.0000  -30.0000 34

  7 omega  -88.00  -13.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058  -57.0000 -150.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0320042000
_diffrn_orient_matrix_UB_12      0.0312669000
_diffrn_orient_matrix_UB_13      0.0098530000
_diffrn_orient_matrix_UB_21      0.0368494000
_diffrn_orient_matrix_UB_22      0.0331414000
_diffrn_orient_matrix_UB_23      0.0098952000
_diffrn_orient_matrix_UB_31      -0.0094519000
_diffrn_orient_matrix_UB_32      0.0233997000
_diffrn_orient_matrix_UB_33      -0.0270932000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33422
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.502
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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            'dark green'
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_description       prism
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+2.5650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9244
_reflns_number_total             10760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01851k2.cif
_cod_data_source_block           eaa00
_cod_depositor_comments
'Adding full bibliography for 7231945--7231946.cif.'
_cod_database_code               7231945
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C32 N2 Pt2 I6'
_reflns_odcompleteness_completeness 99.89
_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:
 C29(H29A,H29B), C10(H10A,H10B), C13(H13A,H13B), C3(H3A,H3B), C30(H30A,H30B),
 C14(H14A,H14B), C22(H22A,H22B), C2(H2A,H2B), C25(H25A,H25B), C23(H23A,H23B),
 C17(H17A,H17B), C26(H26A,H26B), C15(H15A,H15B), C9(H9A,H9B), C11(H11A,H11B),
 C1(H1A,H1B), C31(H31A,H31B), C21(H21A,H21B), C19(H19A,H19B), C7(H7A,H7B),
 C5(H5A,H5B), C27(H27A,H27B), C18(H18A,H18B), C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C8(H8A,H8B,H8C),
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C20(H20A,H20B,
 H20C)
;
_shelx_res_checksum              72160
_olex2_submission_special_instructions 'No special instructions were received'