#------------------------------------------------------------------------------
#$Date: 2019-09-05 09:50:24 +0300 (Thu, 05 Sep 2019) $
#$Revision: 217995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/36/7233658.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_7233658
loop_
_publ_author_name
'Pan Zhou'
'Zhihua Sun'
'Shuquan Zhang'
'Chengmin Ji'
'Sangen Zhao'
'Ren-Gen Xiong'
'Junhua Luo'
_publ_section_title
;
 A sequentially switchable molecular dielectric material tuned by the
 stepwise ordering in diisopropylammonium trifluoromethanesulfonate
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2341
_journal_page_last               2345
_journal_paper_doi               10.1039/C3TC32238F
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C0.88 H2 F0.38 N0.13 O0.38 S0.13'
_chemical_formula_weight         31.41
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   8.9683(8)
_cell_length_b                   8.9683(8)
_cell_length_c                   8.2107(10)
_cell_measurement_temperature    173(2)
_cell_volume                     660.39(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2100
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.271
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             264
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.099
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1209P)²+0.0875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2548
_reflns_number_gt                228
_reflns_number_total             414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_sg_symbol_H-M      P4/nmm
_cod_database_code               7233658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z'
'x, -y-1/2, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.2500 0.2500 0.3438(3) 0.1521(17) Uani 1 8 d S . .
C1 C 0.2500 0.2500 0.1343(17) 0.176(4) Uani 1 8 d S . .
F4 F 0.1546(5) 0.3454(5) 0.0732(8) 0.284(4) Uani 0.75 2 d SP . .
O5 O 0.1744(11) 0.3848(14) 0.3826(11) 0.212(7) Uani 0.38 1 d P . .
C2 C 0.2500 0.6105(9) 0.7441(9) 0.206(3) Uani 1 2 d S . .
H2A H 0.1766 0.6186 0.8321 0.309 Uiso 0.50 1 calc PR . .
H2C H 0.3493 0.5945 0.7907 0.309 Uiso 0.50 1 calc PR . .
H2B H 0.2241 0.5262 0.6736 0.309 Uiso 0.50 1 calc PR . .
N1 N 0.1888(8) 0.6888(8) 0.5000 0.113(4) Uani 0.25 2 d SP . .
C3 C 0.2500 0.7500 0.6470(11) 0.262(7) Uani 1 4 d S . .
H1B H 0.1544 0.7500 0.6117 0.32(18) Uiso 0.50 2 d SPR . .
H1A H 0.1191 0.6994 0.4960 0.387 Uiso 0.25 1 d PR . .
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 S1 O5 57.0(11) 4 16
O5 S1 O5 30.6(11) 4 13_655
O5 S1 O5 87.13(17) 16 13_655
O5 S1 O5 87.13(17) 4 3
O5 S1 O5 30.6(11) 16 3
O5 S1 O5 116.4(11) 13_655 3
O5 S1 O5 139.5(9) 4 14_565
O5 S1 O5 87.13(17) 16 14_565
O5 S1 O5 154.2(8) 13_655 14_565
O5 S1 O5 57.0(11) 3 14_565
O5 S1 O5 87.13(17) 4 .
O5 S1 O5 139.5(9) 16 .
O5 S1 O5 57.0(11) 13_655 .
O5 S1 O5 154.2(8) 3 .
O5 S1 O5 116.4(11) 14_565 .
O5 S1 O5 154.2(8) 4 2
O5 S1 O5 116.4(11) 16 2
O5 S1 O5 139.5(9) 13_655 2
O5 S1 O5 87.13(17) 3 2
O5 S1 O5 30.6(11) 14_565 2
O5 S1 O5 87.13(17) . 2
O5 S1 O5 116.4(11) 4 15_665
O5 S1 O5 154.2(8) 16 15_665
O5 S1 O5 87.13(17) 13_655 15_665
O5 S1 O5 139.5(9) 3 15_665
O5 S1 O5 87.13(17) 14_565 15_665
O5 S1 O5 30.6(11) . 15_665
O5 S1 O5 57.0(11) 2 15_665
O5 S1 C1 102.9(4) 4 .
O5 S1 C1 102.9(4) 16 .
O5 S1 C1 102.9(4) 13_655 .
O5 S1 C1 102.9(4) 3 .
O5 S1 C1 102.9(4) 14_565 .
O5 S1 C1 102.9(4) . .
O5 S1 C1 102.9(4) 2 .
O5 S1 C1 102.9(4) 15_665 .
F4 C1 F4 81.6(4) 2 .
F4 C1 F4 135.0(12) 2 4
F4 C1 F4 81.6(4) . 4
F4 C1 F4 81.6(4) 2 3
F4 C1 F4 135.0(12) . 3
F4 C1 F4 81.6(4) 4 3
F4 C1 S1 112.5(6) 2 .
F4 C1 S1 112.5(6) . .
F4 C1 S1 112.5(6) 4 .
F4 C1 S1 112.5(6) 3 .
C1 F4 F4 49.2(2) . 2
C1 F4 F4 49.2(2) . 4
F4 F4 F4 89.999(1) 2 4
O5 O5 O5 135.000(6) 15_665 13_655
O5 O5 S1 74.7(5) 15_665 .
O5 O5 S1 61.5(5) 13_655 .
N1 N1 N1 90.0 12_666 10_566
N1 N1 C3 67.5(3) 12_666 10_566
N1 N1 C3 67.5(3) 10_566 10_566
N1 N1 C3 67.5(3) 12_666 .
N1 N1 C3 67.5(3) 10_566 .
C3 N1 C3 114.6(8) 10_566 .
N1 N1 N1 45.0 12_666 3_565
N1 N1 N1 44.998(3) 10_566 3_565
C3 N1 N1 57.3(4) 10_566 3_565
C3 N1 N1 57.3(4) . 3_565
N1 C3 N1 44.9(5) . 10_566
N1 C3 N1 44.9(5) . 12_666
N1 C3 N1 65.4(8) 10_566 12_666
N1 C3 N1 65.4(8) . 3_565
N1 C3 N1 44.9(5) 10_566 3_565
N1 C3 N1 44.9(5) 12_666 3_565
N1 C3 C2 97.5(4) . .
N1 C3 C2 140.8(4) 10_566 .
N1 C3 C2 97.5(4) 12_666 .
N1 C3 C2 140.8(4) 3_565 .
N1 C3 C2 140.8(4) . 3_565
N1 C3 C2 97.5(4) 10_566 3_565
N1 C3 C2 140.8(4) 12_666 3_565
N1 C3 C2 97.5(4) 3_565 3_565
C2 C3 C2 115.0(7) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O5 1.422(9) 4
S1 O5 1.422(9) 16
S1 O5 1.422(9) 13_655
S1 O5 1.422(9) 3
S1 O5 1.422(9) 14_565
S1 O5 1.422(9) .
S1 O5 1.422(9) 2
S1 O5 1.422(9) 15_665
S1 C1 1.721(14) .
C1 F4 1.309(6) 2
C1 F4 1.309(6) .
C1 F4 1.309(6) 4
C1 F4 1.309(6) 3
F4 F4 1.711(9) 2
F4 F4 1.711(9) 4
O5 O5 0.75(3) 15_665
O5 O5 1.36(2) 13_655
C2 C3 1.484(8) .
N1 N1 1.097(14) 12_666
N1 N1 1.097(14) 10_566
N1 C3 1.435(9) 10_566
N1 C3 1.435(9) .
N1 N1 1.551(19) 3_565
C3 N1 1.435(9) 10_566
C3 N1 1.435(9) 12_666
C3 N1 1.435(9) 3_565
C3 C2 1.484(8) 3_565
