#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:40:21 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237497 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/72/7237223.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_7237223
loop_
_publ_author_name
'Yang, Lifeng'
'Cui, Xili'
'Zhang, Yuanbin'
'Yang, Qiwei'
'Xing, Huabin'
_publ_section_title
;
 A highly sensitive flexible metal--organic framework sets a new benchmark
 for separating propyne from propylene
;
_journal_issue                   47
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              24452
_journal_paper_doi               10.1039/C8TA08198K
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C20 H16 Cu F6 N8 Ti'
_chemical_formula_weight         593.85
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-24 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.097(3)
_cell_length_b                   13.097(3)
_cell_length_c                   8.628(2)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.36
_cell_volume                     1480.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4642
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.199
_exptl_absorpt_coefficient_mu    1.047
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         401
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0704
_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)+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                376
_reflns_number_total             401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta08198k2.cif
_cod_data_source_block           20180410zju_0m_a_sq
_cod_original_cell_volume        1480.0(8)
_cod_database_code               7237223
_shelx_shelxl_version_number     2016/6
_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   0.859
_shelx_estimated_absorpt_t_max   0.912
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.000000 0.000000 0.500000 0.0166(6) Uani 1 16 d S T P . .
Ti1 Ti 0.000000 0.000000 0.000000 0.0546(14) Uani 1 16 d S T P . .
F1 F 0.000000 0.000000 0.2195(11) 0.0403(14) Uani 1 8 d S TU P . .
N1 N 0.000000 0.1549(6) 0.500000 0.022 Uani 1 4 d S TU P . .
C1 C 0.000000 0.2080(7) 0.3688(11) 0.049(2) Uani 1 2 d S TU P . .
H1 H 0.000000 0.172454 0.272801 0.059 Uiso 1 2 calc R U P . .
C2 C 0.000000 0.3142(8) 0.3678(13) 0.068(3) Uani 1 2 d S TU P A .
H2 H 0.000000 0.349654 0.271742 0.082 Uiso 1 2 calc R U P . .
C3 C 0.000000 0.3669(11) 0.500000 0.057(4) Uani 1 4 d S TU P . .
F2 F 0.1360(8) 0.0341(7) 0.000000 0.063(3) Uani 0.5 2 d S TU P . .
N2 N 0.000000 0.4734(9) 0.4424(13) 0.046(4) Uani 0.25 2 d S TU P A 1
N2' N 0.000000 0.4734(9) 0.4424(13) 0.046(4) Uani 0.25 2 d S TU P A 2
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'
Cu Cu 0.3201 1.2651 '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'
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
N1 Cu1 N1 180.0 18_556 2
N1 Cu1 N1 90.0 18_556 17_556
N1 Cu1 N1 90.000(1) 2 17_556
N1 Cu1 N1 90.000(1) 18_556 .
N1 Cu1 N1 90.0 2 .
N1 Cu1 N1 180.0 17_556 .
N1 Cu1 F1 90.0 18_556 .
N1 Cu1 F1 90.0 2 .
N1 Cu1 F1 90.0 17_556 .
N1 Cu1 F1 90.0 . .
N1 Cu1 F1 90.000(1) 18_556 17_556
N1 Cu1 F1 90.000(1) 2 17_556
N1 Cu1 F1 90.000(1) 17_556 17_556
N1 Cu1 F1 90.000(1) . 17_556
F1 Cu1 F1 180.0 . 17_556
F2 Ti1 F2 61.9(6) 17 22
F2 Ti1 F2 118.1(6) 17 6
F2 Ti1 F2 180.0(6) 22 6
F2 Ti1 F2 28.1(6) 17 21
F2 Ti1 F2 90.0 22 21
F2 Ti1 F2 90.0 6 21
F2 Ti1 F2 151.9(6) 17 5
F2 Ti1 F2 90.0 22 5
F2 Ti1 F2 90.0 6 5
F2 Ti1 F2 180.0(6) 21 5
F2 Ti1 F2 90.0 17 2
F2 Ti1 F2 151.9(6) 22 2
F2 Ti1 F2 28.1(6) 6 2
F2 Ti1 F2 61.9(6) 21 2
F2 Ti1 F2 118.1(6) 5 2
F2 Ti1 F2 90.0 17 18
F2 Ti1 F2 28.1(6) 22 18
F2 Ti1 F2 151.9(6) 6 18
F2 Ti1 F2 118.1(6) 21 18
F2 Ti1 F2 61.9(6) 5 18
F2 Ti1 F2 180.0(6) 2 18
F2 Ti1 F2 180.0 17 .
F2 Ti1 F2 118.1(6) 22 .
F2 Ti1 F2 61.9(6) 6 .
F2 Ti1 F2 151.9(6) 21 .
F2 Ti1 F2 28.1(6) 5 .
F2 Ti1 F2 90.0 2 .
F2 Ti1 F2 90.0 18 .
F2 Ti1 F1 90.0 17 17
F2 Ti1 F1 90.0 22 17
F2 Ti1 F1 90.0 6 17
F2 Ti1 F1 90.0 21 17
F2 Ti1 F1 90.0 5 17
F2 Ti1 F1 90.0 2 17
F2 Ti1 F1 90.0 18 17
F2 Ti1 F1 90.0 . 17
F2 Ti1 F1 90.0 17 .
F2 Ti1 F1 90.0 22 .
F2 Ti1 F1 90.0 6 .
F2 Ti1 F1 90.0 21 .
F2 Ti1 F1 90.0 5 .
F2 Ti1 F1 90.0 2 .
F2 Ti1 F1 90.0 18 .
F2 Ti1 F1 90.0 . .
F1 Ti1 F1 180.0 17 .
Ti1 F1 Cu1 180.0 . .
C1 N1 C1 116.8(10) 19_556 .
C1 N1 Cu1 121.6(5) 19_556 .
C1 N1 Cu1 121.6(5) . .
C2 C1 N1 121.9(9) . .
C2 C1 H1 119.0 . .
N1 C1 H1 119.0 . .
C1 C2 C3 120.9(11) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C2 C3 C2 117.6(15) 19_556 .
C2 C3 N2 101.6(7) 19_556 19_556
C2 C3 N2 140.8(10) . 19_556
C2 C3 N2' 140.8(10) 19_556 .
C2 C3 N2' 101.6(7) . .
C2 C3 N2 140.8(10) 19_556 .
C2 C3 N2 101.6(7) . .
N2 C3 N2 39.2(9) 19_556 .
F2 F2 Ti1 75.9(3) 5 .
N2 N2 N2 90.003(2) 3_565 19_556
N2 N2 N2 55.0(11) 3_565 17_566
N2 N2 N2 35.0(11) 19_556 17_566
N2 N2 C3 160.4(5) 3_565 .
N2 N2 C3 70.4(5) 19_556 .
N2 N2 C3 105.4(13) 17_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.028(8) 18_556
Cu1 N1 2.028(8) 2
Cu1 N1 2.028(8) 17_556
Cu1 N1 2.028(8) .
Cu1 F1 2.420(9) .
Cu1 F1 2.420(9) 17_556
Ti1 F2 1.836(11) 17
Ti1 F2 1.836(11) 22
Ti1 F2 1.836(11) 6
Ti1 F2 1.836(11) 21
Ti1 F2 1.836(11) 5
Ti1 F2 1.836(11) 2
Ti1 F2 1.836(11) 18
Ti1 F2 1.836(11) .
Ti1 F1 1.894(9) 17
Ti1 F1 1.894(9) .
N1 C1 1.329(10) 19_556
N1 C1 1.329(10) .
C1 C2 1.391(13) .
C1 H1 0.9500 .
C2 C3 1.333(13) .
C2 H2 0.9500 .
C3 N2 1.480(17) 19_556
C3 N2' 1.480(17) .
C3 N2 1.480(17) .
F2 F2 0.892(19) 5
N2 N2 0.70(2) 3_565
N2 N2 0.99(2) 19_556
N2 N2 1.21(2) 17_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 N1 C1 C2 0.000(2) 19_556 .
Cu1 N1 C1 C2 180.000(2) . .
N1 C1 C2 C3 0.000(3) . .
C1 C2 C3 C2 0.000(3) . 19_556
C1 C2 C3 N2 180.000(4) . 19_556
C1 C2 C3 N2' 180.000(3) . .
C1 C2 C3 N2 180.000(3) . .
F2 Ti1 F2 F2 0.0 22 5
F2 Ti1 F2 F2 180.0 6 5
F2 Ti1 F2 F2 180.0 21 5
F2 Ti1 F2 F2 180.0 2 5
F2 Ti1 F2 F2 0.0 18 5
F1 Ti1 F2 F2 -90.000(0) 17 5
F1 Ti1 F2 F2 90.0 . 5
C2 C3 N2 N2 0.000(14) 19_556 3_565
C2 C3 N2 N2 180.000(18) . 3_565
N2 C3 N2 N2 0.000(14) 19_556 3_565
C2 C3 N2 N2 0.000(5) 19_556 19_556
C2 C3 N2 N2 180.000(3) . 19_556
C2 C3 N2 N2 0.000(6) 19_556 17_566
C2 C3 N2 N2 180.000(3) . 17_566
N2 C3 N2 N2 0.000(3) 19_556 17_566
