Non-covalent interactions in solid <i>p</i>-C<sub>6</sub>F<sub>4</sub>Cl<sub>2</sub> and C<sub>6</sub>F<sub>5</sub>Cl.
Bear, Joseph C.; Rosu-Finsen, Alexander; Cockcroft, Jeremy K.; CrystEngComm 27 (2025) 1386–1391; doi:10.1039/d4ce01192a

data_7249896
_publ_section_title
;
 Non-covalent interactions in solid
 <i>p</i>-C<sub>6</sub>F<sub>4</sub>Cl<sub>2</sub> and
 C<sub>6</sub>F<sub>5</sub>Cl.
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1386
_journal_page_last               1391
_journal_paper_doi               10.1039/d4ce01192a
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C6 Cl F5'
_chemical_formula_sum            'C6 Cl F5'
_chemical_formula_weight         202.51
_chemical_name_systematic        Chloropentafluorobenzene
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-11-21 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.977(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1116(6)
_cell_length_b                   7.7713(6)
_cell_length_c                   4.8027(4)
_cell_measurement_reflns_used    1571
_cell_measurement_temperature    200
_cell_measurement_theta_max      72.5330
_cell_measurement_theta_min      9.8010
_cell_volume                     338.23(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -4.00  21.00   1.00    1.00    --   34.00  92.00-108.93   25
  2  \w      2.00  27.00   1.00    1.00    --   38.00  88.00 111.78   25
  3  \w    -71.00 -20.00   1.00    1.00    --  -42.37 -38.00-120.00   51
  4  \w   -104.00 -75.00   1.00    1.00    --  -42.37 -38.00-120.00   29
  5  \w   -116.00 -53.00   1.00    1.00    --  -42.37 -57.00 150.00   63
  6  \w     -7.00  28.00   1.00    1.00    --  -42.37  57.00 -90.00   35
  7  \w    -80.00  -7.00   1.00    1.00    --  -42.37 125.00  30.00   73
  8  \w    -71.00 -11.00   1.00    1.00    --  -42.37  57.00 -90.00   60
  9  \w      9.00  34.00   1.00    1.00    --   42.37  80.00   3.93   25
 10  \w     42.00  69.00   1.00    1.00    --   42.37-125.00   0.00   27
 11  \w     12.00  37.00   1.00    1.00    --   46.00  82.00 -11.75   25
 12  \w     15.00  40.00   1.00    1.00    --   46.00  79.00-168.07   25
 13  \w     12.00  37.00   1.00    1.00    --   46.00  82.00  54.08   25
 14  \w     16.00  41.00   1.00    1.00    --   50.00  82.00-124.90   25
 15  \w     77.00 129.00   1.00    1.00    --   58.00  71.00 126.19   52
 16  \w     31.00  65.00   1.00    1.00    --   58.00  71.00 126.19   34
 17  \w     28.00  54.00   1.00    1.00    --   58.00  65.00-120.23   26
 18  \w     35.00  61.00   1.00    1.00    --   66.00  70.00  -2.61   26
 19  \w     42.00  68.00   1.00    1.00    --   70.00  69.00   8.23   26
 20  \w     39.00  78.00   1.00    1.00    --   70.00  71.00  25.21   39
 21  \w     41.00  74.00   1.00    1.00    --   70.00  68.00 153.20   33
 22  \w    113.00 142.00   1.00    1.00    --   70.00  68.00 153.20   29
 23  \w    109.00 143.00   1.00    1.00    --   70.00  71.00 -79.68   34
 24  \w     39.00  69.00   1.00    1.00    --   70.00  71.00 -79.68   30
 25  \w     44.00  80.00   1.00    1.00    --   74.00  69.00  54.66   36
 26  \w     46.00  80.00   1.00    1.00    --   74.00  61.00-111.07   34
 27  \w     57.00  83.00   1.00    1.00    --   86.00  61.00-101.42   26
 28  \w    139.00 171.00   1.00    1.00    --  102.00  61.00 -68.41   32
 29  \w     73.00 126.00   1.00    1.00    --  102.00  61.00 -68.41   53
 30  \w    131.00 157.00   1.00    1.00    --  105.44  61.00 -30.00   26
 31  \w     76.00 113.00   1.00    1.00    --  105.44  62.00  10.62   37
 32  \w     76.00 103.00   1.00    1.00    --  105.44  61.00 -30.00   27
 33  \w     80.00 107.00   1.00    1.00    --  105.44  45.00 150.00   27
 34  \w     24.00 103.00   1.00    1.00    --  105.44 -95.00  30.00   79
 35  \w     87.00 114.00   1.00    1.00    --  105.44  45.00   0.00   27
 36  \w     80.00 109.00   1.00    1.00    --  105.44  61.00 150.00   29
 37  \w     77.00 109.00   1.00    1.00    --  105.44  61.00  30.00   32
 38  \w    136.00 171.00   1.00    1.00    --  105.44  61.00 -90.00   35
 39  \w     96.00 131.00   1.00    1.00    --  105.44 -61.00 150.00   35
 40  \w     36.00  82.00   1.00    1.00    --  105.44 -61.00 150.00   46
 41  \w     85.00 115.00   1.00    1.00    --  105.44  61.00-150.00   30
 42  \w    114.00 174.00   1.00    1.00    --  105.44  77.00 120.00   60
 43  \w     77.00 102.00   1.00    1.00    --  105.44  61.00  90.00   25
 44  \w     23.00 104.00   1.00    1.00    --  105.44 -95.00 120.00   81
 45  \w    141.00 176.00   1.00    1.00    --  105.44  61.00-150.00   35
 46  \w     76.00 102.00   1.00    1.00    --  105.44  61.00 -90.00   26
 47  \w     71.00 105.00   1.00    1.00    --  105.44 -95.00-150.00   34
 48  \w     42.00 112.00   1.00    1.00    --  105.44-125.00   0.00   70
 49  \w    125.00 178.00   1.00    1.00    --  105.44  61.00-180.00   53
 50  \w     78.00 122.00   1.00    1.00    --  105.44  61.00-180.00   44
 51  \w    110.00 177.00   1.00    1.00    --  105.44  61.00  60.00   67
 52  \w     76.00 106.00   1.00    1.00    --  105.44  61.00  60.00   30
 53  \w    122.00 149.00   1.00    1.00    --  105.44  30.00 -90.00   27
 54  \w     90.00 130.00   1.00    1.00    --  105.44  45.00 120.00   40
 55  \w     80.00 107.00   1.00    1.00    --  105.44  30.00 -90.00   27
 56  \w    118.00 177.00   1.00    1.00    --  105.44  62.00  10.62   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0794665000
_diffrn_orient_matrix_UB_12      0.1528249000
_diffrn_orient_matrix_UB_13      -0.1546847000
_diffrn_orient_matrix_UB_21      0.1396465000
_diffrn_orient_matrix_UB_22      0.1109293000
_diffrn_orient_matrix_UB_23      0.0626803000
_diffrn_orient_matrix_UB_31      0.0555465000
_diffrn_orient_matrix_UB_32      -0.0603751000
_diffrn_orient_matrix_UB_33      -0.2759434000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2160
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.892
_diffrn_reflns_theta_min         9.796
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.481
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_description       block
_exptl_crystal_F_000             196
_exptl_crystal_preparation       'Liquid sealed in 0.3mm X-ray capillary'
_exptl_crystal_recrystallization_method 'Grown in situ from the melt'
_exptl_crystal_size_max          0.961
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.357
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.09(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.4739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.1889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                323
_reflns_number_total             359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01192a2.cif
_cod_data_source_block           exp_2989
_cod_depositor_comments
'Adding full bibliography for 7249894--7249896.cif.'
_cod_database_code               7249896
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C6F5Cl
_chemical_oxdiff_usercomment
'Liquid in 0.3mm capillary, centrifuge, nucleated at 240K, then 200K'
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Shared sites
{Cl1, F1}
2. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(F1)
3. Others
 Fixed Sof: Cl1(0.25) F1(0.25)
;
_shelx_res_checksum              55627
_olex2_date_sample_data_collection 2021-12-08
_olex2_exptl_crystal_mounting_method '0.3mm X-ray capillary'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 4.464
_oxdiff_exptl_absorpt_empirical_full_min 0.392