#------------------------------------------------------------------------------
#$Date: 2021-05-27 10:28:04 +0200 (jue 27 de may de 2021) $
#$Revision: 265546 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/29/1562915.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_1562915
loop_
_publ_author_name
'Kim, Eun-ah'
'Lee, Dong Woo'
'Ok, Kang Min'
_publ_section_title
;
 Centrosymmetric [N(CH3)4]2TiF6 vs. noncentrosymmetric polar
 [C(NH2)3]2TiF6: A hydrogen-bonding effect on the out-of-center distortion
 of TiF6 octahedra
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              149
_journal_page_last               154
_journal_paper_doi               10.1016/j.jssc.2011.11.027
_journal_volume                  195
_journal_year                    2012
_chemical_formula_sum            'C8 H24 F6 N2 Ti'
_chemical_formula_weight         310.19
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.9501(3)
_cell_length_b                   7.9501(3)
_cell_length_c                   19.8668(15)
_cell_measurement_temperature    200.0(2)
_cell_volume                     1087.44(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200.0(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Breeze'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5122
_diffrn_reflns_theta_full        28.76
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.073
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.303
_refine_ls_R_factor_all          0.06
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+2.3671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                540
_reflns_number_total             633
_reflns_threshold_expression     >2Ĭ)
_cod_data_source_file            JSSC-2012-195-149.cif
_cod_data_source_block           TMA2TiF6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' 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.

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' 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 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1562915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ti1 Ti 0 0 0 0.0274(4) Uani 1 6 d S . .
F1 F 0.0643(3) 0.2141(3) 0.05355(10) 0.0549(6) Uani 1 1 d . . .
N1 N 0 0 0.2482(2) 0.0309(9) Uani 1 3 d S . .
C1 C 0 0 0.3233(3) 0.0488(14) Uani 1 3 d S . .
H1A H 0.1289 0.0866 0.3394 0.073 Uiso 0.33 1 calc PR . .
H1B H -0.0423 -0.1289 0.3394 0.073 Uiso 0.33 1 calc PR . .
H1C H -0.0866 0.0423 0.3394 0.073 Uiso 0.33 1 calc PR . .
C2 C 0.0679(5) 0.2007(4) 0.22321(17) 0.0449(8) Uani 1 1 d . . .
H2A H 0.1972 0.2861 0.2393 0.067 Uiso 1 1 calc R . .
H2B H -0.0175 0.2445 0.2394 0.067 Uiso 1 1 calc R . .
H2C H 0.0677 0.2008 0.1749 0.067 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
Ti1 0.0272(5) 0.0272(5) 0.0276(6) 0 0 0.0136(2)
F1 0.0604(13) 0.0464(12) 0.0566(12) -0.0190(9) -0.0055(10) 0.0258(10)
N1 0.0307(13) 0.0307(13) 0.031(2) 0 0 0.0153(7)
C1 0.058(2) 0.058(2) 0.031(3) 0 0 0.0289(11)
C2 0.0458(18) 0.0327(16) 0.0528(19) 0.0084(14) 0.0036(15) 0.0172(14)
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 0 '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'
Ti Ti 0.2776 0.4457 '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
F1 Ti1 F1 180.00(16) 10 .
F1 Ti1 F1 90.20(10) 10 12
F1 Ti1 F1 89.80(10) . 12
F1 Ti1 F1 90.20(10) 10 11
F1 Ti1 F1 89.80(10) . 11
F1 Ti1 F1 90.20(10) 12 11
F1 Ti1 F1 89.80(10) 10 3
F1 Ti1 F1 90.20(10) . 3
F1 Ti1 F1 180.00(16) 12 3
F1 Ti1 F1 89.80(10) 11 3
F1 Ti1 F1 89.80(10) 10 2
F1 Ti1 F1 90.20(10) . 2
F1 Ti1 F1 89.80(10) 12 2
F1 Ti1 F1 180.00(17) 11 2
F1 Ti1 F1 90.20(10) 3 2
C2 N1 C2 109.5(2) 2 .
C2 N1 C2 109.5(2) 2 3
C2 N1 C2 109.5(2) . 3
C2 N1 C1 109.4(2) 2 .
C2 N1 C1 109.4(2) . .
C2 N1 C1 109.4(2) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 F1 1.8493(18) 10
Ti1 F1 1.8493(18) .
Ti1 F1 1.8493(18) 12
Ti1 F1 1.8493(18) 11
Ti1 F1 1.8493(18) 3
Ti1 F1 1.8493(18) 2
N1 C2 1.491(3) 2
N1 C2 1.491(3) .
N1 C2 1.491(3) 3
N1 C1 1.492(7) .
