Perfluorinated Gelators for Solidifying Fluorous Solvents：Effects of Chain Length and Molecular Chirality
Yajima, Tomoko; Tabuchi, Erika; Nogami, Emiko; Yamagishi, Akihiko; Sato, Hisako; RSC Adv.  (2015) –; doi:10.1039/C5RA12656H

data_7222168
_publ_section_title
;
 Perfluorinated Gelators for Solidifying Fluorous Solvents&#xFF1A;Effects
 of Chain Length and Molecular Chirality
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12656H
_journal_year                    2015
_chemical_formula_moiety         'C14 H12 F14 N2 O2'
_chemical_formula_sum            'C14 H12 F14 N2 O2'
_chemical_formula_weight         506.24
_chemical_name_systematic        'racemic CF4'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-12-22 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5495(14)
_cell_length_b                   21.0121(16)
_cell_length_c                   9.5700(7)
_cell_measurement_reflns_used    6477
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      28.9221
_cell_measurement_theta_min      2.5836
_cell_volume                     3730.0(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc.)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc.)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      93.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9518
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27365
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         31.14
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear pale white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pale
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.8028
_exptl_crystal_description       needle
_exptl_crystal_F_000             2018.4192
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.6886
_refine_diff_density_min         -0.6562
_refine_diff_density_rms         0.0887
_refine_ls_d_res_high            0.6873
_refine_ls_d_res_low             13.9060
_refine_ls_goodness_of_fit_ref   1.0572
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0572
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                4282
_reflns_number_total             5725
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5ra12656h2.cif
_cod_data_source_block           CF4racemi2_1
_cod_database_code               7222168
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b), C26(H26a,H26b), C28(H28a,H28b), C31(H31a,H31b)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'