Synthesis of organic liquid crystals containing selectively fluorinated cyclopropanes.
Fang, Zeguo; Al-Maharik, Nawaf; Kirsch, Peer; Bremer, Matthias; Slawin, Alexandra M. Z.; O'Hagan, David; Beilstein journal of organic chemistry 16 (2020) 674–680; doi:10.3762/bjoc.16.65

data_4038255
_publ_section_title
;
 Synthesis of organic liquid crystals containing selectively fluorinated
 cyclopropanes.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              674
_journal_page_last               680
_journal_paper_doi               10.3762/bjoc.16.65
_journal_volume                  16
_journal_year                    2020
_chemical_formula_moiety         'C17 H28 F2'
_chemical_formula_sum            'C17 H28 F2'
_chemical_formula_weight         270.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-09-25
_audit_creation_method           'by CrystalStructure 4.3'
_cell_angle_alpha                113.800(2)
_cell_angle_beta                 90.4964(19)
_cell_angle_gamma                98.6123(18)
_cell_formula_units_Z            2
_cell_length_a                   5.95332(14)
_cell_length_b                   10.8810(2)
_cell_length_c                   13.1778(3)
_cell_measurement_reflns_used    6863
_cell_measurement_temperature    125
_cell_measurement_theta_max      75.11
_cell_measurement_theta_min      4.47
_cell_volume                     769.98(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8735
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.289
_diffrn_reflns_theta_min         3.677
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             296.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          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          0.2293
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2819
_reflns_number_total             3050
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1860-5397-16-65-S2.cif
_cod_data_source_block           15
_cod_depositor_comments          'Adding full bibliography for 4038255.cif.'
_cod_database_code               4038255
_shelx_res_checksum              77023
_shelx_hkl_checksum              76144