#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:03:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228996 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/97/7229745.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_7229745
loop_
_publ_author_name
'Lu, Si-Qi'
'Chen, Xiao-Gang'
'Gao, Ji-Xing'
'Lu, Yang'
'Hua, Xiu-Ni'
'Liao, Wei-Qiang'
_publ_section_title
;
 High-temperature sequential structural transitions with distinct
 switchable dielectric behaviors in two organic ionic plastic crystals:
 [C4H11NBr] [ClO4] and [C4H11NBr] [BF4]
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              454
_journal_paper_doi               10.1039/C7CE01731F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'B F4, C4 H11 Br N'
_chemical_formula_sum            'C4 H11 B Br F4 N'
_chemical_formula_weight         239.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-17 deposited with the CCDC.
2017-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.149(18)
_cell_length_b                   8.012(2)
_cell_length_c                   9.507(3)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    368(2)
_cell_measurement_theta_max      25.234
_cell_measurement_theta_min      1.6988
_cell_volume                     459.5(14)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      368(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.234
_diffrn_reflns_theta_max         25.234
_diffrn_reflns_theta_min         2.184
_exptl_absorpt_coefficient_mu    4.472
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.046
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         898
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.3247
_refine_ls_R_factor_gt           0.2759
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+27.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5531
_refine_ls_wR_factor_ref         0.5892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                557
_reflns_number_total             900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01731f2.cif
_cod_data_source_block           P21M_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7229742--7229745.cif.
;
_cod_database_code               7229745
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.281
_shelx_estimated_absorpt_t_max   0.468
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br1 Br 0.5949(14) 0.2500 0.0027(7) 0.141(4) Uani 1 2 d DS T P
F3 F 1.011(5) 0.115(6) 0.799(5) 0.144(7) Uani 0.5 1 d D U P
F2 F 0.713(4) 0.2500 0.681(5) 0.144(7) Uani 0.5 2 d DS TU P
F1 F 1.027(9) 0.2500 0.597(4) 0.144(7) Uani 0.5 2 d DS TU P
F3' F 0.947(5) 0.118(6) 0.810(5) 0.144(7) Uani 0.5 1 d D U P
F2' F 0.743(6) 0.2500 0.623(5) 0.144(7) Uani 0.5 2 d DS TU P
F1' F 1.115(7) 0.2500 0.653(5) 0.144(7) Uani 0.5 2 d DS TU P
B1 B 0.938(4) 0.2500 0.717(3) 0.144(7) Uani 1 2 d DS TU P
C1 C 0.365(4) 0.2500 0.115(2) 0.059(6) Uani 1 2 d DS TU P
H1A H 0.2729 0.1532 0.0930 0.070 Uiso 0.5 1 d R U P
H1B H 0.2729 0.3468 0.0930 0.070 Uiso 0.5 1 d R U P
C3 C 0.611(3) 0.101(3) 0.313(3) 0.063(6) Uani 1 1 d D U .
H3A H 0.6802 0.0927 0.4121 0.095 Uiso 1 1 d R U .
H3B H 0.5207 0.0041 0.2855 0.095 Uiso 1 1 d R U .
H3C H 0.7226 0.1081 0.2553 0.095 Uiso 1 1 d R U .
C2 C 0.310(5) 0.2500 0.373(3) 0.057(6) Uani 1 2 d DS TU P
H2A H 0.2199 0.3486 0.3578 0.086 Uiso 0.5 1 d R U P
H2B H 0.2171 0.1530 0.3559 0.086 Uiso 0.5 1 d R U P
H2C H 0.3906 0.2500 0.4704 0.086 Uiso 1 2 d R U P
N1 N 0.465(3) 0.2500 0.271(2) 0.052(5) Uani 1 2 d DS TU P
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
F2' F2 B1 76(3) . .
F1' F1 B1 74(3) . .
F2 F2' B1 78(2) . .
F1 F1' B1 77(3) . .
F1' B1 F2' 113(2) . .
F1' B1 F2 140(3) . .
F2' B1 F2 26(2) . .
F1' B1 F1 29(3) . .
F2' B1 F1 84(3) . .
F2 B1 F1 110.3(19) . .
F1' B1 F3 93(2) . 4_565
F2' B1 F3 122(2) . 4_565
F2 B1 F3 110.6(18) . 4_565
F1 B1 F3 109.8(18) . 4_565
F1' B1 F3 93(2) . .
F2' B1 F3 122(3) . .
F2 B1 F3 110.6(18) . .
F1 B1 F3 109.8(17) . .
F3 B1 F3 105(5) 4_565 .
F1' B1 F3' 110.7(16) . 4_565
F2' B1 F3' 110.3(17) . 4_565
F2 B1 F3' 94.2(14) . 4_565
F1 B1 F3' 125(3) . 4_565
F3 B1 F3' 18(2) 4_565 4_565
F3 B1 F3' 106(3) . 4_565
F1' B1 F3' 110.7(16) . .
F2' B1 F3' 110.3(17) . .
F2 B1 F3' 94.2(14) . .
F1 B1 F3' 125(3) . .
F3 B1 F3' 106(3) 4_565 .
F3 B1 F3' 18(2) . .
F3' B1 F3' 101(6) 4_565 .
N1 C1 Br1 110.4(16) . .
C2 N1 C1 117(2) . .
C2 N1 C3 104.5(16) . .
C1 N1 C3 111.9(15) . .
C2 N1 C3 104.5(16) . 4_565
C1 N1 C3 111.9(15) . 4_565
C3 N1 C3 105(2) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.926(18) .
F3 B1 1.362(18) .
F2 F2' 0.62(6) .
F2 B1 1.359(19) .
F1 F1' 0.68(7) .
F1 B1 1.361(19) .
F3' B1 1.370(17) .
F2' B1 1.346(19) .
F1' B1 1.345(19) .
B1 F3 1.362(18) 4_565
B1 F3' 1.370(17) 4_565
C1 N1 1.491(19) .
C3 N1 1.501(16) .
C2 N1 1.487(19) .
N1 C3 1.501(17) 4_565
