Order-disorder phase transition coupled with torsion in tri-n-butylammonium trichloroacetate (TBAT)
Muhammad Adnan Asghar; Chengmin Ji; Yuelan Zhou; Zhihua Sun; Tariq Khan; Shuquan Zhang; Sangen Zhao; Junhua Luo; Journal of Materials Chemistry C 3 (2015) 6053–6057; doi:10.1039/C5TC00989H

data_7234281
_publ_section_title
;
 Order-disorder phase transition coupled with torsion in
 tri-n-butylammonium trichloroacetate (TBAT)
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6053
_journal_page_last               6057
_journal_paper_doi               10.1039/C5TC00989H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C12 H28 N, C2 Cl3 O2'
_chemical_formula_sum            'C14 H28 Cl3 N O2'
_chemical_formula_weight         348.72
_chemical_melting_point          355
_chemical_name_systematic        'Tri-n-butylammonium Trichloroacetate '
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.677(4)
_cell_angle_beta                 101.665(4)
_cell_angle_gamma                98.350(3)
_cell_formula_units_Z            4
_cell_length_a                   9.6704(3)
_cell_length_b                   10.5407(4)
_cell_length_c                   19.7334(9)
_cell_measurement_temperature    220(2)
_cell_volume                     1915.04(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20199
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.31
_exptl_absorpt_coefficient_mu    4.340
_exptl_absorpt_correction_T_max  0.5621
_exptl_absorpt_correction_T_min  0.4100
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+1.2971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                5300
_reflns_number_total             6738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-6053.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1915.04(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234281