#------------------------------------------------------------------------------
#$Date: 2022-04-03 21:53:26 +0300 (Sun, 03 Apr 2022) $
#$Revision: 274226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/93/4519370.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_4519370
loop_
_publ_author_name
'Wang, Huijie'
'Duan, Yuefeng'
'Wang, Ying'
'Huang, Yuhang'
'Ge, Kai'
'Wang, Suna'
'Zheng, Baishu'
'Wang, Zhaoxu'
'Bai, Junfeng'
'Duan, Jingui'
_publ_section_title
;
 Anion Regulates scu Topological Porous Coordination Polymers into
 the Acetylene Trap.
;
_journal_issue                   11
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              13550
_journal_page_last               13559
_journal_paper_doi               10.1021/acsami.2c01940
_journal_volume                  14
_journal_year                    2022
_chemical_formula_sum            'C26 H19 Cu2 F6 N8 O5 Ti'
_chemical_formula_weight         812.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.1998(17)
_cell_length_b                   16.7324(10)
_cell_length_c                   15.6480(10)
_cell_measurement_reflns_used    7605
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.072
_cell_measurement_theta_min      2.433
_cell_volume                     7383.5(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.296
_diffrn_reflns_theta_min         1.415
_exptl_absorpt_coefficient_mu    0.713
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.731
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00020(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3300
_reflns_number_total             4293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am2c01940_si_003.cif
_cod_data_source_block           as
_cod_database_code               4519370
_shelx_shelxl_version_number     2018/3
_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   0.919
_shelx_estimated_absorpt_t_max   0.932
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.000000 -0.07927(3) 0.500000 0.02327(17) Uani 1 4 d S TU P . .
Ti1 Ti 0.28470(3) 0.000000 0.000000 0.0400(2) Uani 1 4 d S TU P . .
Cu2 Cu 0.250000 0.250000 0.000000 0.03501(19) Uani 1 4 d S TU P . .
F1 F 0.21781(9) 0.000000 0.000000 0.0408(6) Uani 1 4 d S TU P . .
F2 F 0.34915(13) 0.000000 0.000000 0.1004(14) Uani 1 4 d S TU P . .
F3 F 0.28175(10) 0.000000 -0.11816(14) 0.0730(7) Uani 1 2 d S TU P . .
F4 F 0.28245(8) 0.11147(14) 0.000000 0.0591(6) Uani 1 2 d S TU P . .
O1 O 0.04866(6) -0.06700(10) 0.41117(11) 0.0453(4) Uani 1 1 d . U . . .
O2 O 0.000000 -0.2065(3) 0.500000 0.0905(16) Uani 1 4 d S TU P . .
H2B H -0.028350 -0.223709 0.500000 0.109 Uiso 0.5 2 d R U P . .
H2C H 0.014440 -0.223709 0.544000 0.109 Uiso 0.25 1 d R U P . .
C8 C 0.06214(11) 0.000000 0.3846(2) 0.0357(7) Uani 1 2 d S TU P . .
N1 N 0.20245(8) 0.22216(13) 0.08997(13) 0.0448(5) Uani 1 1 d . U . . .
N2 N 0.16214(9) 0.14363(13) 0.17526(15) 0.0605(7) Uani 1 1 d . U . . .
C6 C 0.11409(9) 0.07196(15) 0.28109(16) 0.0451(6) Uani 1 1 d . U . . .
H6 H 0.103707 0.119973 0.304455 0.054 Uiso 1 1 calc R U . . .
C7 C 0.09797(12) 0.000000 0.3128(2) 0.0418(8) Uani 1 2 d S TU P . .
C4 C 0.16111(15) 0.000000 0.1795(3) 0.0627(12) Uani 1 2 d S TU P . .
H4 H 0.181578 -0.000001 0.132866 0.075 Uiso 1 2 calc R U P . .
C5 C 0.14579(10) 0.07140(15) 0.21433(18) 0.0514(7) Uani 1 1 d . U . . .
C1 C 0.19744(10) 0.15118(15) 0.12046(16) 0.0482(6) Uani 1 1 d . U . . .
H1 H 0.217033 0.108827 0.105169 0.058 Uiso 1 1 calc R U . . .
C2 C 0.16666(17) 0.2636(2) 0.1233(3) 0.1150(15) Uani 1 1 d . U . . .
H2A H 0.160936 0.317438 0.112853 0.138 Uiso 1 1 calc R U . . .
C3 C 0.14005(19) 0.2172(2) 0.1737(3) 0.1275(17) Uani 1 1 d . U . . .
H3 H 0.112321 0.231642 0.201922 0.153 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O1 Cu1 O1 167.99(10) 10_556 11 ?
O1 Cu1 O1 88.64(11) 10_556 4_556 ?
O1 Cu1 O1 90.11(11) 11 4_556 ?
O1 Cu1 O1 90.11(11) 10_556 . ?
O1 Cu1 O1 88.64(11) 11 . ?
O1 Cu1 O1 167.99(10) 4_556 . ?
O1 Cu1 O2 96.00(5) 10_556 . ?
O1 Cu1 O2 96.00(5) 11 . ?
O1 Cu1 O2 96.00(5) 4_556 . ?
O1 Cu1 O2 96.00(5) . . ?
O1 Cu1 Cu1 84.00(5) 10_556 9_556 ?
O1 Cu1 Cu1 84.00(5) 11 9_556 ?
O1 Cu1 Cu1 84.00(5) 4_556 9_556 ?
O1 Cu1 Cu1 84.00(5) . 9_556 ?
O2 Cu1 Cu1 180.0 . 9_556 ?
F2 Ti1 F3 92.58(9) . 10 ?
F2 Ti1 F3 92.57(9) . . ?
F3 Ti1 F3 174.85(18) 10 . ?
F2 Ti1 F4 91.95(7) . 3 ?
F3 Ti1 F4 89.912(5) 10 3 ?
F3 Ti1 F4 89.912(5) . 3 ?
F2 Ti1 F4 91.95(7) . . ?
F3 Ti1 F4 89.912(5) 10 . ?
F3 Ti1 F4 89.912(5) . . ?
F4 Ti1 F4 176.10(14) 3 . ?
F2 Ti1 F1 180.0 . . ?
F3 Ti1 F1 87.42(9) 10 . ?
F3 Ti1 F1 87.43(9) . . ?
F4 Ti1 F1 88.05(7) 3 . ?
F4 Ti1 F1 88.05(7) . . ?
N1 Cu2 N1 180.00(12) 10 6 ?
N1 Cu2 N1 90.46(13) 10 13 ?
N1 Cu2 N1 89.54(13) 6 13 ?
N1 Cu2 N1 89.54(13) 10 . ?
N1 Cu2 N1 90.46(13) 6 . ?
N1 Cu2 N1 180.0 13 . ?
N1 Cu2 F4 91.69(7) 10 . ?
N1 Cu2 F4 88.31(7) 6 . ?
N1 Cu2 F4 88.31(7) 13 . ?
N1 Cu2 F4 91.69(7) . . ?
Ti1 F4 Cu2 160.41(11) . . ?
C8 O1 Cu1 122.65(17) . . ?
Cu1 O2 H2B 109.8 . . ?
Cu1 O2 H2C 109.8 . . ?
H2B O2 H2C 109.6 . . ?
Cu1 O2 H2B 109.789(2) . 11 ?
H2B O2 H2B 140.4 . 11 ?
H2C O2 H2B 55.6 . 11 ?
Cu1 O2 H2C 109.779(1) . 10_556 ?
H2B O2 H2C 109.6 . 10_556 ?
H2C O2 H2C 108.2 . 10_556 ?
H2B O2 H2C 55.6 11 10_556 ?
Cu1 O2 H2C 109.779(1) . 11 ?
H2B O2 H2C 55.6 . 11 ?
H2C O2 H2C 57.2 . 11 ?
H2B O2 H2C 109.6 11 11 ?
H2C O2 H2C 140.4 10_556 11 ?
Cu1 O2 H2C 109.779(2) . 4_556 ?
H2B O2 H2C 55.6 . 4_556 ?
H2C O2 H2C 140.4 . 4_556 ?
H2B O2 H2C 109.6 11 4_556 ?
H2C O2 H2C 57.3 10_556 4_556 ?
H2C O2 H2C 108.2 11 4_556 ?
O1 C8 O1 126.7(3) 12 . ?
O1 C8 C7 116.66(15) 12 . ?
O1 C8 C7 116.66(14) . . ?
C1 N1 C2 104.6(2) . . ?
C1 N1 Cu2 123.33(18) . . ?
C2 N1 Cu2 131.5(2) . . ?
C1 N2 C3 104.1(2) . . ?
C1 N2 C5 127.0(2) . . ?
C3 N2 C5 128.0(3) . . ?
C5 C6 C7 118.8(2) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C6 121.6(3) . 12 ?
C6 C7 C8 119.18(15) . . ?
C6 C7 C8 119.18(15) 12 . ?
C5 C4 C5 119.6(3) . 12 ?
C5 C4 H4 120.2 . . ?
C5 C4 H4 120.2 12 . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 N2 121.9(2) . . ?
C4 C5 N2 117.4(2) . . ?
N1 C1 N2 114.3(2) . . ?
N1 C1 H1 122.8 . . ?
N2 C1 H1 122.8 . . ?
N1 C2 C3 110.8(3) . . ?
N1 C2 H2A 124.6 . . ?
C3 C2 H2A 124.6 . . ?
C2 C3 N2 105.9(3) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9639(16) 10_556 ?
Cu1 O1 1.9639(16) 11 ?
Cu1 O1 1.9639(16) 4_556 ?
Cu1 O1 1.9639(16) . ?
Cu1 O2 2.129(4) . ?
Cu1 Cu1 2.6528(10) 9_556 ?
Ti1 F2 1.818(4) . ?
Ti1 F3 1.851(2) 10 ?
Ti1 F3 1.851(2) . ?
Ti1 F4 1.866(2) 3 ?
Ti1 F4 1.866(2) . ?
Ti1 F1 1.886(3) . ?
Cu2 N1 1.999(2) 10 ?
Cu2 N1 1.999(2) 6 ?
Cu2 N1 1.999(2) 13 ?
Cu2 N1 1.999(2) . ?
Cu2 F4 2.492(2) . ?
O1 C8 1.254(2) . ?
O2 H2B 0.8496 . ?
O2 H2C 0.8501 . ?
O2 H2B 0.8497 11 ?
O2 H2C 0.8501 10_556 ?
O2 H2C 0.8501 11 ?
O2 H2C 0.8501 4_556 ?
C8 C7 1.512(4) . ?
N1 C1 1.288(3) . ?
N1 C2 1.330(4) . ?
N2 C1 1.320(3) . ?
N2 C3 1.380(5) . ?
N2 C5 1.431(3) . ?
C6 C5 1.375(3) . ?
C6 C7 1.379(3) . ?
C6 H6 0.9300 . ?
C4 C5 1.383(3) . ?
C4 C5 1.383(3) 12 ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C2 C3 1.337(5) . ?
C2 H2A 0.9300 . ?
C3 H3 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 Ti1 F4 Cu2 180.0 . . . . ?
F3 Ti1 F4 Cu2 -87.43(9) 10 . . . ?
F3 Ti1 F4 Cu2 87.43(9) . . . . ?
F1 Ti1 F4 Cu2 0.0 . . . . ?
Cu1 O1 C8 O1 2.5(5) . . . 12 ?
Cu1 O1 C8 C7 -176.9(2) . . . . ?
C5 C6 C7 C6 2.2(6) . . . 12 ?
C5 C6 C7 C8 -178.4(3) . . . . ?
O1 C8 C7 C6 0.6(5) 12 . . . ?
O1 C8 C7 C6 -179.9(3) . . . . ?
O1 C8 C7 C6 179.9(3) 12 . . 12 ?
O1 C8 C7 C6 -0.6(5) . . . 12 ?
C7 C6 C5 C4 0.2(5) . . . . ?
C7 C6 C5 N2 176.7(3) . . . . ?
C5 C4 C5 C6 -2.5(7) 12 . . . ?
C5 C4 C5 N2 -179.2(3) 12 . . . ?
C1 N2 C5 C6 168.8(3) . . . . ?
C3 N2 C5 C6 -23.9(6) . . . . ?
C1 N2 C5 C4 -14.6(5) . . . . ?
C3 N2 C5 C4 152.7(5) . . . . ?
C2 N1 C1 N2 -3.3(4) . . . . ?
Cu2 N1 C1 N2 -175.79(19) . . . . ?
C3 N2 C1 N1 5.3(4) . . . . ?
C5 N2 C1 N1 174.9(3) . . . . ?
C1 N1 C2 C3 -0.2(6) . . . . ?
Cu2 N1 C2 C3 171.4(3) . . . . ?
N1 C2 C3 N2 3.2(7) . . . . ?
C1 N2 C3 C2 -4.9(6) . . . . ?
C5 N2 C3 C2 -174.4(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.006 -0.038 5086 1415 ' '
