Supramolecular packing of alkyl substituted Janus face all-cis 2,3,4,5,6-pentafluorocyclohexyl motifs
Clark, Joshua L.; Taylor, Alaric; Geddis, Ailsa; Neyyappadath, Rifahath M.; Piscelli, Bruno A.; Yu, Cihang; Cordes, David B.; Slawin, Alexandra M. Z.; Cormanich, Rodrigo A.; Guldin, Stefan; O'Hagan, David; Chemical Science  (2021) –; doi:10.1039/D1SC02130C

data_1563674
_publ_section_title
;
 Supramolecular packing of alkyl substituted Janus face all-cis
 2,3,4,5,6-pentafluorocyclohexyl motifs
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02130C
_journal_year                    2021
_chemical_formula_moiety         'C14 H16 F10'
_chemical_formula_sum            'C14 H16 F10'
_chemical_formula_weight         374.27
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.293(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3268(9)
_cell_length_b                   11.8350(16)
_cell_length_c                   9.9391(16)
_cell_measurement_reflns_used    1062
_cell_measurement_temperature    173
_cell_measurement_theta_max      63.8570
_cell_measurement_theta_min      5.9160
_cell_volume                     724.28(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f      0.00 200.00   0.50   40.00   0.00 -30.00   0.00    --   400
  2  \w    -72.00   1.00   0.50   40.00    --  -30.00 -72.00 -90.00  146
  3  \w   -113.00 -71.00   0.50   40.00    --  -30.00 180.00 -45.00   84
  4  \f      0.00 200.00   0.50   40.00   0.00 -67.00   0.00    --   400
  5  \w    -85.00 -13.00   0.50   40.00    --  -67.00  72.00  90.00  144
  6  \w   -133.00 -93.00   0.50   40.00    --  -67.00 180.00   0.00   80
  7  \w    -85.00 -12.00   0.50   40.00    --  -67.00  72.00 -90.00  146
  8  \w   -126.00 -86.00   0.50   40.00    --  -67.00 180.00-180.00   80
  9  \f      0.00 200.00   0.50   40.00 -25.00-110.00   0.00    --   400
 10  \w   -128.00 -20.00   0.50   40.00    -- -110.00  72.00-135.00  216
 11  \w   -128.00 -20.00   0.50   40.00    -- -110.00  72.00  45.00  216
 12  \w   -115.00 -20.00   0.50   40.00    -- -110.00  72.00 -45.00  190
 13  \w   -113.00 -23.00   0.50   40.00    -- -110.00  72.00 135.00  180
 14  \w   -141.00 -46.00   0.50   40.00    -- -110.00 180.00 -90.00  190
 15  \w   -141.00 -46.00   0.50   40.00    -- -110.00 180.00-180.00  190
 16  \w   -141.00 -59.00   0.50   40.00    -- -110.00 180.00  90.00  164
 17  \w   -141.00 -55.00   0.50   40.00    -- -110.00 180.00   0.00  172
 18  \w   -141.00 -59.00   0.50   40.00    -- -110.00 180.00  45.00  164
 19  \w   -141.00 -78.00   0.50   40.00    -- -110.00 180.00 -45.00  126
 20  \w   -140.00 -77.00   0.50   40.00    -- -110.00 180.00-135.00  126
 21  \w   -140.00 -56.00   0.50   40.00    -- -110.00 180.00 135.00  168
;
_diffrn_measurement_device       'AFC12: Kappa 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P100K'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0687687000
_diffrn_orient_matrix_UB_12      -0.0932125000
_diffrn_orient_matrix_UB_13      0.1092692000
_diffrn_orient_matrix_UB_21      0.2103266000
_diffrn_orient_matrix_UB_22      -0.0186772000
_diffrn_orient_matrix_UB_23      -0.0504482000
_diffrn_orient_matrix_UB_31      0.1170426000
_diffrn_orient_matrix_UB_32      0.0887019000
_diffrn_orient_matrix_UB_33      0.1043958000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1814
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7216
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         5.908
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.066(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.2141
_refine_ls_R_factor_gt           0.1179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2865
_refine_ls_wR_factor_ref         0.3811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                477
_reflns_number_total             1318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc02130c3.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1563674
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.919
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
;
_shelx_res_checksum              43558