#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:50:14 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 233896 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/60/7236071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7236071
loop_
_publ_author_name
'Guo, Jiangbin'
'Tang, Wen'
'Wu, Binbin'
'Zhao, Haixia'
'Long, Lasheng'
'Zheng, Lansun'
_publ_section_title
;
 Thermal energy storage in a supramolecular assembly of
 [C6H11NH3]+[CF3COO]−(C6H11 = cyclohexyl)
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12616
_journal_paper_doi               10.1039/C5TA02166A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C8 H14 F3 N O2'
_chemical_formula_weight         213.20
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-22 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.264(3)
_cell_length_b                   6.5684(2)
_cell_length_c                   17.7966(19)
_cell_measurement_reflns_used    1977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      4.02
_cell_volume                     2017.5(4)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL V.5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4468
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+1.7201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                1813
_reflns_number_total             1977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta02166a2.cif
_cod_data_source_block           compound-100K
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7236071
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
F1 F 0.22479(4) 0.71349(12) 0.17166(4) 0.0254(2) Uani 1 1 d .
F2 F 0.29303(4) 0.98578(11) 0.17059(5) 0.0284(2) Uani 1 1 d .
O1 O 0.41563(5) 0.77319(13) 0.21340(5) 0.0175(2) Uani 1 1 d .
O2 O 0.35649(5) 0.48202(13) 0.17785(5) 0.0220(2) Uani 1 1 d .
F3 F 0.29296(5) 0.78283(13) 0.07585(4) 0.0310(2) Uani 1 1 d .
N1 N 0.42674(6) 0.17875(15) 0.26513(5) 0.0148(2) Uani 1 1 d .
H1A H 0.4168 0.0555 0.2465 0.022 Uiso 1 1 calc R
H1B H 0.4778 0.1974 0.2687 0.022 Uiso 1 1 calc R
H1C H 0.4058 0.2727 0.2348 0.022 Uiso 1 1 calc R
C3 C 0.39271(7) 0.19687(17) 0.34166(7) 0.0153(3) Uani 1 1 d .
H3A H 0.3364 0.1792 0.3369 0.018 Uiso 1 1 calc R
C2 C 0.29274(7) 0.78987(17) 0.15077(7) 0.0155(3) Uani 1 1 d .
C1 C 0.36206(6) 0.66833(18) 0.18468(6) 0.0138(2) Uani 1 1 d .
C4 C 0.40961(7) 0.40789(18) 0.37342(7) 0.0184(3) Uani 1 1 d .
H4A H 0.3869 0.5103 0.3404 0.022 Uiso 1 1 calc R
H4B H 0.4652 0.4300 0.3762 0.022 Uiso 1 1 calc R
C6 C 0.40742(8) 0.2632(2) 0.50456(7) 0.0230(3) Uani 1 1 d .
H6A H 0.3827 0.2743 0.5527 0.028 Uiso 1 1 calc R
H6B H 0.4627 0.2822 0.5128 0.028 Uiso 1 1 calc R
C8 C 0.42546(7) 0.03100(18) 0.39298(7) 0.0172(3) Uani 1 1 d .
H8A H 0.4815 0.0420 0.3961 0.021 Uiso 1 1 calc R
H8B H 0.4123 -0.1016 0.3724 0.021 Uiso 1 1 calc R
C7 C 0.39228(8) 0.05169(19) 0.47153(7) 0.0217(3) Uani 1 1 d .
H7A H 0.3369 0.0269 0.4688 0.026 Uiso 1 1 calc R
H7B H 0.4156 -0.0502 0.5044 0.026 Uiso 1 1 calc R
C5 C 0.37613(8) 0.4285(2) 0.45177(7) 0.0233(3) Uani 1 1 d .
H5A H 0.3201 0.4188 0.4481 0.028 Uiso 1 1 calc R
H5B H 0.3893 0.5613 0.4723 0.028 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.0131(4) 0.0306(4) 0.0326(4) 0.0029(3) 0.0005(3) -0.0030(3)
F2 0.0240(4) 0.0151(4) 0.0455(5) -0.0022(3) -0.0102(3) 0.0048(3)
O1 0.0124(4) 0.0170(4) 0.0229(5) -0.0020(3) -0.0020(3) 0.0006(3)
O2 0.0282(5) 0.0135(4) 0.0239(5) -0.0001(3) -0.0076(4) 0.0015(3)
F3 0.0331(5) 0.0445(5) 0.0153(4) 0.0060(3) -0.0009(3) 0.0143(4)
N1 0.0130(5) 0.0129(5) 0.0185(5) 0.0000(4) -0.0029(4) 0.0001(4)
C3 0.0122(5) 0.0155(6) 0.0182(6) 0.0008(5) -0.0005(4) 0.0005(4)
C2 0.0153(6) 0.0152(6) 0.0160(6) 0.0003(5) -0.0008(4) -0.0007(4)
C1 0.0145(6) 0.0149(6) 0.0120(5) 0.0008(4) 0.0017(4) 0.0011(4)
C4 0.0222(6) 0.0133(6) 0.0199(6) 0.0010(5) 0.0013(5) 0.0020(5)
C6 0.0256(7) 0.0251(7) 0.0182(6) -0.0002(5) 0.0011(5) 0.0027(5)
C8 0.0159(6) 0.0135(6) 0.0220(6) 0.0016(5) -0.0032(5) -0.0008(4)
C7 0.0231(6) 0.0206(6) 0.0212(6) 0.0057(5) -0.0017(5) -0.0004(5)
C5 0.0276(7) 0.0200(6) 0.0223(6) -0.0023(5) 0.0026(5) 0.0053(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C3 C8 109.87(9)
N1 C3 C4 109.47(9)
C8 C3 C4 111.35(10)
F3 C2 F2 107.31(10)
F3 C2 F1 106.78(10)
F2 C2 F1 106.62(10)
F3 C2 C1 110.52(9)
F2 C2 C1 113.35(10)
F1 C2 C1 111.91(9)
O2 C1 O1 129.88(11)
O2 C1 C2 114.54(10)
O1 C1 C2 115.56(10)
C3 C4 C5 110.25(10)
C5 C6 C7 110.82(10)
C3 C8 C7 110.06(10)
C6 C7 C8 111.59(10)
C4 C5 C6 111.25(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
F1 C2 1.3370(14)
F2 C2 1.3343(14)
O1 C1 1.2521(14)
O2 C1 1.2334(14)
F3 C2 1.3342(14)
N1 C3 1.5011(15)
C3 C8 1.5217(16)
C3 C4 1.5224(16)
C2 C1 1.5486(16)
C4 C5 1.5286(17)
C6 C5 1.5260(18)
C6 C7 1.5287(18)
C8 C7 1.5296(17)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.89 1.95 2.8235(13) 168.6 1_545
N1 H1A F2 0.89 2.54 3.0944(13) 120.9 1_545
N1 H1B O1 0.89 1.93 2.8083(14) 170.9 4_545
N1 H1C O2 0.89 1.90 2.7856(13) 174.8 .
