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_7249895
_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             2022-03-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-11-21 deposited with the CCDC.	2025-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.562(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0176(3)
_cell_length_b                   7.6579(3)
_cell_length_c                   9.4977(4)
_cell_measurement_reflns_used    3394
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.8260
_cell_measurement_theta_min      4.6740
_cell_volume                     651.58(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 (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_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_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  23.00   1.00    1.00    --   34.00  92.00  71.60   27
  2  \w      8.00  41.00   1.00    1.00    --   42.00  81.00-101.61   33
  3  \w    -67.00  31.00   1.00    1.00    --  -42.37  38.00-180.00   98
  4  \w     27.00  94.00   1.00    1.00    --   42.37-125.00 -30.00   67
  5  \w     31.00  57.00   1.00    1.00    --   42.37  38.00-180.00   26
  6  \w     73.00  98.00   1.00    1.00    --   42.37-125.00  60.00   25
  7  \w     32.00  60.00   1.00    1.00    --   42.37-125.00  60.00   28
  8  \w     13.00  42.00   1.00    1.00    --   46.00  81.00 -37.29   29
  9  \w     16.00  42.00   1.00    1.00    --   46.00  68.00-111.70   26
 10  \w     13.00  38.00   1.00    1.00    --   46.00  78.00  48.63   25
 11  \w     16.00  41.00   1.00    1.00    --   50.00  81.00 142.47   25
 12  \w    102.00 127.00   1.00    1.00    --   54.00  67.00  98.68   25
 13  \w     25.00  51.00   1.00    1.00    --   54.00  67.00  98.68   26
 14  \w     82.00 127.00   1.00    1.00    --   58.00  69.00  -2.04   45
 15  \w     39.00  65.00   1.00    1.00    --   58.00  69.00  -2.04   26
 16  \w     93.00 130.00   1.00    1.00    --   58.00  70.00  57.95   37
 17  \w     27.00  70.00   1.00    1.00    --   58.00  70.00  57.95   43
 18  \w     91.00 117.00   1.00    1.00    --   66.00  70.00 152.59   26
 19  \w     40.00  78.00   1.00    1.00    --   66.00  54.00-100.12   38
 20  \w     37.00  73.00   1.00    1.00    --   66.00  65.00 -46.56   36
 21  \w     53.00 138.00   1.00    1.00    --   66.00  61.00-178.88   85
 22  \w     35.00  66.00   1.00    1.00    --   66.00  70.00 152.59   31
 23  \w     49.00  77.00   1.00    1.00    --   78.00  62.00  88.56   28
 24  \w     77.00 123.00   1.00    1.00    --  105.44  61.00-150.00   46
 25  \w    101.00 150.00   1.00    1.00    --  105.44 125.00  30.00   49
 26  \w     79.00 144.00   1.00    1.00    --  105.44  61.00 -30.00   65
 27  \w    117.00 149.00   1.00    1.00    --  105.44  61.00   0.00   32
 28  \w     25.00 100.00   1.00    1.00    --  105.44 -95.00 -30.00   75
 29  \w     77.00 110.00   1.00    1.00    --  105.44  61.00   0.00   33
 30  \w    126.00 178.00   1.00    1.00    --  105.44  61.00-150.00   52
 31  \w     76.00 102.00   1.00    1.00    --  105.44  61.00  30.00   26
 32  \w     84.00 110.00   1.00    1.00    --  105.44  45.00 -60.00   26
 33  \w     41.00 105.00   1.00    1.00    --  105.44 -95.00  60.00   64
 34  \w     86.00 139.00   1.00    1.00    --  105.44  45.00  60.00   53
 35  \w    124.00 178.00   1.00    1.00    --  105.44  77.00 150.00   54
 36  \w     77.00 148.00   1.00    1.00    --  105.44  61.00  90.00   71
 37  \w     23.00 100.00   1.00    1.00    --  105.44 -95.00-120.00   77
 38  \w     33.00  71.00   1.00    1.00    --  105.44 -95.00 120.00   38
 39  \w    124.00 176.00   1.00    1.00    --  105.44  61.00 -90.00   52
 40  \w     41.00 101.00   1.00    1.00    --  105.44-125.00-150.00   60
 41  \w     80.00 169.00   1.00    1.00    --  105.44  61.00 120.00   89
 42  \w     79.00 119.00   1.00    1.00    --  105.44  61.00-180.00   40
 43  \w     78.00 103.00   1.00    1.00    --  105.44  61.00 -90.00   25
 44  \w     84.00 110.00   1.00    1.00    --  105.44  45.00 -30.00   26
 45  \w     76.00 139.00   1.00    1.00    --  105.44  61.00-120.00   63
 46  \w     76.00 102.00   1.00    1.00    --  105.44  61.00 150.00   26
;
_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      0.0812026000
_diffrn_orient_matrix_UB_12      0.1542869000
_diffrn_orient_matrix_UB_13      0.0792711000
_diffrn_orient_matrix_UB_21      -0.1409359000
_diffrn_orient_matrix_UB_22      0.1133678000
_diffrn_orient_matrix_UB_23      -0.0324038000
_diffrn_orient_matrix_UB_31      -0.0559727000
_diffrn_orient_matrix_UB_32      -0.0617282000
_diffrn_orient_matrix_UB_33      0.1389773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_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       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3896
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.004
_diffrn_reflns_theta_min         4.687
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.690
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.066
_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
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_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          0.947
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.334
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0564P)^2^+0.4791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                675
_reflns_number_total             699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01192a2.cif
_cod_data_source_block           exp_2991
_cod_depositor_comments
'Adding full bibliography for 7249894--7249896.cif.'
_cod_database_code               7249895
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C6F5Cl
_chemical_oxdiff_usercomment
'Liquid in 0.3mm capillary, centrifuge, nucleated at 240K -> 200K -> 150K'
_shelx_estimated_absorpt_t_max   0.252
_shelx_estimated_absorpt_t_min   0.075
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              1450
_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:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.598
_oxdiff_exptl_absorpt_empirical_full_min 0.668