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_7249894
_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 Cl2 F4'
_chemical_formula_sum            'C6 Cl2 F4'
_chemical_formula_weight         218.96
_chemical_name_systematic        1,4-dichlorotetrafluorobenzene
_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             2022-03-15
_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                 97.673(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0094(4)
_cell_length_b                   7.6502(4)
_cell_length_c                   5.0908(2)
_cell_measurement_reflns_used    1768
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.0260
_cell_measurement_theta_min      7.5720
_cell_volume                     347.74(3)
_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 0.979
_diffrn_measured_fraction_theta_max 0.968
_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      1.00  26.00   1.00    1.00    --   38.00  90.00  57.36   25
  2  \w    -67.00   8.00   1.00    1.00    --  -42.37  38.00   0.00   75
  3  \w     31.00  75.00   1.00    1.00    --   42.37-125.00 150.00   44
  4  \w    -21.00  43.00   1.00    1.00    --   42.37 -77.00  60.00   64
  5  \w      7.00  63.00   1.00    1.00    --   42.37 -99.00-150.00   56
  6  \w     91.00 117.00   1.00    1.00    --   50.00  60.00 -79.59   26
  7  \w     21.00  53.00   1.00    1.00    --   50.00  71.00 110.96   32
  8  \w     58.00  84.00   1.00    1.00    --   50.00  60.00 -79.59   26
  9  \w     21.00  46.00   1.00    1.00    --   50.00  60.00 -79.59   25
 10  \w     16.00  41.00   1.00    1.00    --   50.00  82.00 -73.29   25
 11  \w     16.00  42.00   1.00    1.00    --   50.00  82.00  58.20   26
 12  \w     22.00  52.00   1.00    1.00    --   50.00  67.00 171.74   30
 13  \w     74.00 117.00   1.00    1.00    --   50.00  67.00 171.74   43
 14  \w     16.00  42.00   1.00    1.00    --   50.00  81.00-145.68   26
 15  \w     27.00  75.00   1.00    1.00    --   54.00  58.00   9.66   48
 16  \w     77.00 104.00   1.00    1.00    --   54.00  65.00 -11.17   27
 17  \w     24.00  50.00   1.00    1.00    --   54.00  65.00 -11.17   26
 18  \w     91.00 123.00   1.00    1.00    --   54.00  58.00   9.66   32
 19  \w     68.00  96.00   1.00    1.00    --   74.00  61.00  98.84   28
 20  \w     58.00 100.00   1.00    1.00    --   86.00  61.00  72.14   42
 21  \w     76.00 108.00   1.00    1.00    --  105.44  61.00-180.00   32
 22  \w     87.00 112.00   1.00    1.00    --  105.44  61.00 -60.00   25
 23  \w    131.00 178.00   1.00    1.00    --  105.44  77.00   0.00   47
 24  \w     82.00 159.00   1.00    1.00    --  105.44  61.00 -90.00   77
 25  \w     39.00 134.00   1.00    1.00    --  105.44 -61.00 -90.00   95
 26  \w     38.00 100.00   1.00    1.00    --  105.44 -95.00 150.00   62
 27  \w     81.00 107.00   1.00    1.00    --  105.44  45.00  30.00   26
 28  \w    127.00 176.00   1.00    1.00    --  105.44  61.00 -60.00   49
 29  \w     26.00  75.00   1.00    1.00    --  105.44 -95.00  90.00   49
 30  \w     80.00 161.00   1.00    1.00    --  105.44  45.00-150.00   81
 31  \w     81.00 120.00   1.00    1.00    --  105.44  45.00  60.00   39
 32  \w     76.00 111.00   1.00    1.00    --  105.44  61.00  90.00   35
 33  \w     76.00 157.00   1.00    1.00    --  105.44  61.00-120.00   81
 34  \w     77.00 150.00   1.00    1.00    --  105.44  61.00 120.00   73
 35  \w     77.00 104.00   1.00    1.00    --  105.44  61.00-150.00   27
 36  \w     87.00 113.00   1.00    1.00    --  105.44  45.00   0.00   26
 37  \w     77.00 103.00   1.00    1.00    --  105.44  61.00 -30.00   26
 38  \w    125.00 168.00   1.00    1.00    --  105.44  77.00 -30.00   43
 39  \w     77.00 104.00   1.00    1.00    --  105.44  61.00  30.00   27
 40  \w     82.00 112.00   1.00    1.00    --  105.44-125.00 -60.00   30
 41  \w     85.00 110.00   1.00    1.00    --  105.44-125.00  60.00   25
 42  \w    132.00 178.00   1.00    1.00    --  105.44  45.00  60.00   46
 43  \w     51.00  78.00   1.00    1.00    --  105.44-125.00 -60.00   27
 44  \w    120.00 149.00   1.00    1.00    --  105.44  61.00 150.00   29
 45  \w     78.00 105.00   1.00    1.00    --  105.44  61.00 150.00   27
;
_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      0.1661740000
_diffrn_orient_matrix_UB_12      0.0454122000
_diffrn_orient_matrix_UB_13      0.0837589000
_diffrn_orient_matrix_UB_21      0.0139791000
_diffrn_orient_matrix_UB_22      0.0556210000
_diffrn_orient_matrix_UB_23      -0.2866424000
_diffrn_orient_matrix_UB_31      -0.0441535000
_diffrn_orient_matrix_UB_32      0.1880852000
_diffrn_orient_matrix_UB_33      0.0644613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1936
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.141
_diffrn_reflns_theta_min         7.626
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.634
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.169
_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    2.091
_exptl_crystal_description       block
_exptl_crystal_F_000             212
_exptl_crystal_preparation       'Evaporation from benzene to dryness'
_exptl_crystal_recrystallization_method 'Grown from benzene solvent'
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0314P)^2^+0.2678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                364
_reflns_number_total             368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01192a2.cif
_cod_data_source_block           exp_2986
_cod_depositor_comments
'Adding full bibliography for 7249894--7249896.cif.'
_cod_database_code               7249894
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C6F4Cl2
_chemical_oxdiff_usercomment
'Recrystallized from filtered p-xylene solution'
_reflns_odcompleteness_completeness 97.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              14983
_olex2_date_sample_data_collection 2021-12-08
_olex2_exptl_crystal_mounting_method '0.3mm Hampton Research nylon loop'
_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 1.357
_oxdiff_exptl_absorpt_empirical_full_min 0.819