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_1563677
_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_absolute_configuration unk
_chemical_formula_moiety         'C19 H33 F5'
_chemical_formula_sum            'C19 H33 F5'
_chemical_formula_weight         356.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-03-05
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.117(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   5.64684(18)
_cell_length_b                   5.62268(14)
_cell_length_c                   30.1035(11)
_cell_measurement_reflns_used    5218
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.78
_cell_measurement_theta_min      4.40
_cell_volume                     951.99(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            12752
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.261
_diffrn_reflns_theta_min         2.948
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.757
_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_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384.00
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details
;
 Flack x determined using 1182 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.1855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                3004
_reflns_number_total             3392
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1sc02130c3.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1563677
_shelx_res_checksum              29796