#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:54:49 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568023.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_1568023
loop_
_publ_author_name
'Jiang, Yunjia'
'Wang, Lingyao'
'Yan, Tongan'
'Hu, Jianbo'
'Sun, Wanqi'
'Krishna, Rajamani'
'Wang, Dongmei'
'Gu, Zonglin'
'Liu, Dahuan'
'Cui, Xili'
'Xing, Huabin'
'Zhang, Yuanbin'
_publ_section_title
;
 Insights into the thermodynamic-kinetic synergistic separation of
 propyne/propylene in anion pillared cage MOFs with entropy-enthalpy
 balanced adsorption sites.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              298
_journal_page_last               309
_journal_paper_doi               10.1039/d2sc05742e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'0.17(C120 H96 Cu6 N32), 2(F3 Si0.5), 4(C2.25 H4.5)'
_chemical_formula_sum            'C29 H34 Cu F6 N5.33 Si'
_chemical_formula_weight         662.91
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   17.4998(5)
_cell_length_b                   17.4998(5)
_cell_length_c                   17.4998(5)
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.60
_cell_volume                     5359.2(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      101.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0969
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18442
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         2.603
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0902 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.9107.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2054
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.003
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1135
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0926
_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)+(0.1940P)²+35.7330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2925
_refine_ls_wR_factor_ref         0.3134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                916
_reflns_number_total             1135
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05742e3.cif
_cod_data_source_block           20220627jyj_sif6_c3h6_0m_sq
_cod_depositor_comments
'Adding full bibliography for 1568021--1568024.cif.'
_cod_original_cell_volume        5359.2(5)
_cod_database_code               1568023
_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_max   0.908
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C4
 1.5 with sigma of 0.02
 C7-C8
 1.5 with sigma of 0.02
 C7-C6
 1.32 with sigma of 0.02
 C5-C6
 1.32 with sigma of 0.02
 C4-C8
 2 with sigma of 0.04
 C4-C6
 2.6 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(F4) = Uanis(F3)
4. Others
 Fixed Sof: F4(0.25) F3(0.25) C6(0.375) H6BC(0.1875) H6BD(0.1875) H6AA(0.1875)
 H6AB(0.1875) C7(0.1875) H7(0.1875) C8(0.1875) H8A(0.1875) H8B(0.1875)
 H8C(0.1875) C4(0.1875) H4A(0.1875) H4B(0.1875) H4C(0.1875) C5(0.1875)
 H5(0.1875)
5.a Riding coordinates:
 C6(H6BC,H6BD), C6(H6AA,H6AB), C7(H7), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C5(H5)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-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 0.2500 0.0000 0.5000 0.0147(6) Uani 1 8 d S TU P . .
Si1 Si 0.5000 0.0000 0.5000 0.0112(8) Uani 1 8 d S TU P . .
F2 F 0.4025(3) 0.0000 0.5000 0.0155(12) Uani 1 4 d S TU P A .
F4 F 0.5000 -0.0772(9) 0.4429(9) 0.026(2) Uani 0.5 2 d S TU P A 2
N2 N 0.2500 0.0806(2) 0.5806(2) 0.0158(12) Uani 1 2 d S TU P . .
N1 N 0.2500 0.2500 0.7500 0.0153(19) Uani 1 6 d S TU P . .
C3 C 0.2500 0.1931(3) 0.6931(3) 0.0155(13) Uani 1 2 d S TU P . .
C1 C 0.3162(3) 0.1090(3) 0.6081(3) 0.0217(11) Uani 1 1 d . U . . .
H1 H 0.3631 0.0900 0.5884 0.026 Uiso 1 1 calc R . . . .
C2 C 0.3181(3) 0.1651(3) 0.6641(3) 0.0215(11) Uani 1 1 d . U . . .
H2 H 0.3656 0.1840 0.6823 0.026 Uiso 1 1 calc R . . . .
F3 F 0.5000 -0.0577(9) 0.4226(9) 0.026(2) Uani 0.5 2 d S TU P A 1
C6 C 0.5000 -0.1069(5) 0.2825(5) 0.0168(16) Uani 0.75 2 d DS TU P . .
H6BC H 0.5000 -0.1275 0.3283 0.020 Uiso 0.375 2 d RS T P B 2
H6BD H 0.5000 -0.0568 0.2774 0.020 Uiso 0.375 2 d RS T P B 2
H6AA H 0.5000 -0.0731 0.2452 0.020 Uiso 0.375 2 d RS T P C 1
H6AB H 0.5000 -0.0915 0.3304 0.020 Uiso 0.375 2 d RS T P C 1
C7 C 0.5000 -0.1523(16) 0.2207(15) 0.056(4) Uani 0.375 2 d DS TU P D 2
H7 H 0.5000 -0.1187 0.1781 0.067 Uiso 0.375 2 d RS T P D 2
C8 C 0.5000 -0.2329(15) 0.1914(17) 0.058(5) Uani 0.375 2 d DS TU P D 2
H8A H 0.5457 -0.2591 0.2103 0.087 Uiso 0.1875 1 d R . . D 2
H8B H 0.4543 -0.2591 0.2103 0.087 Uiso 0.1875 1 d R . . D 2
H8C H 0.5000 -0.2334 0.1354 0.087 Uiso 0.375 2 d RS T P D 2
C4 C 0.5000 -0.2593(14) 0.3033(19) 0.066(6) Uani 0.375 2 d DS TU P D 1
H4A H 0.5457 -0.2648 0.3351 0.099 Uiso 0.1875 1 d R . . D 1
H4B H 0.4543 -0.2648 0.3351 0.099 Uiso 0.1875 1 d R . . D 1
H4C H 0.5000 -0.2988 0.2636 0.099 Uiso 0.375 2 d RS T P D 1
C5 C 0.5000 -0.1804(10) 0.2697(18) 0.054(4) Uani 0.375 2 d DS TU P D 1
H5 H 0.5000 -0.1854 0.2157 0.064 Uiso 0.375 2 d RS T P D 1
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'
Si Si 0.0817 0.0704 '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
N2 Cu1 N2 90.000(1) 4_556 27 ?
N2 Cu1 N2 90.0 27 . ?
N2 Cu1 N2 180.00(16) 4_556 . ?
N2 Cu1 N2 90.0 4_556 26_556 ?
N2 Cu1 N2 180.0 27 26_556 ?
N2 Cu1 N2 90.000(1) 26_556 . ?
F2 Si1 F2 180.0 . 25_656 ?
F4 Si1 F2 90.000(1) 2_655 . ?
F4 Si1 F2 90.000(1) 26_556 25_656 ?
F4 Si1 F2 90.000(2) . 25_656 ?
F4 Si1 F2 90.000(2) 25_656 25_656 ?
F4 Si1 F2 90.000(1) 26_556 . ?
F4 Si1 F2 90.000(1) 2_655 25_656 ?
F4 Si1 F2 90.000(2) . . ?
F4 Si1 F2 90.000(2) 25_656 . ?
F4 Si1 F4 107.0(9) . 2_655 ?
F4 Si1 F4 73.0(9) . 26_556 ?
F4 Si1 F4 107.0(9) 25_656 26_556 ?
F4 Si1 F4 73.0(9) 25_656 2_655 ?
F4 Si1 F4 180.0(9) 26_556 2_655 ?
F4 Si1 F4 180.0 . 25_656 ?
F3 Si1 F2 90.000(1) 2_655 . ?
F3 Si1 F2 90.000(1) 26_556 25_656 ?
F3 Si1 F2 90.000(1) 26_556 . ?
F3 Si1 F2 90.000(2) 25_656 . ?
F3 Si1 F2 90.000(1) 2_655 25_656 ?
F3 Si1 F2 90.000(2) . 25_656 ?
F3 Si1 F2 90.000(2) 25_656 25_656 ?
F3 Si1 F2 90.000(2) . . ?
F3 Si1 F3 106.6(9) 25_656 2_655 ?
F3 Si1 F3 73.4(9) 25_656 26_556 ?
F3 Si1 F3 73.4(9) . 2_655 ?
F3 Si1 F3 180.0 26_556 2_655 ?
F3 Si1 F3 180.0 . 25_656 ?
F3 Si1 F3 106.6(9) . 26_556 ?
C1 N2 Cu1 120.9(3) 18_545 . ?
C1 N2 Cu1 120.9(3) . . ?
C1 N2 C1 118.3(6) 18_545 . ?
C3 N1 C3 120.000(1) 8_656 11_566 ?
C3 N1 C3 120.000(1) . 8_656 ?
C3 N1 C3 120.000(1) . 11_566 ?
C2 C3 N1 120.6(3) 18_545 . ?
C2 C3 N1 120.6(3) . . ?
C2 C3 C2 118.7(6) 18_545 . ?
N2 C1 H1 118.9 . . ?
N2 C1 C2 122.3(5) . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
H6BC C6 H6BD 120.0 . . ?
H6AA C6 H6AB 120.0 . . ?
C7 C6 H6BC 119.4 . . ?
C7 C6 H6BC 119.4 28_655 . ?
C7 C6 H6BD 120.6 . . ?
C7 C6 H6BD 120.6 28_655 . ?
C7 C6 C7 0.0(16) 28_655 . ?
C5 C6 H6AA 122.4 . . ?
C5 C6 H6AB 117.6 . . ?
C6 C7 H7 105.4 . . ?
C6 C7 C8 146(3) . 28_655 ?
C6 C7 C8 146(3) . . ?
C7 C7 C6 0(10) 28_655 . ?
C7 C7 H7 0.0 28_655 . ?
C7 C7 C8 0(10) 28_655 28_655 ?
C7 C7 C8 0(10) 28_655 . ?
C8 C7 H7 108.2 . . ?
C8 C7 H7 108.2 28_655 . ?
C8 C7 C8 0(2) . 28_655 ?
C7 C8 C7 0.0(16) 28_655 . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 28_655 . ?
C7 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 28_655 . ?
C7 C8 H8C 110.5 28_655 . ?
C7 C8 H8C 110.5 . . ?
C8 C8 C7 0(10) 28_655 . ?
C8 C8 C7 0(10) 28_655 28_655 ?
C8 C8 H8A 0.0 28_655 . ?
C8 C8 H8B 0.0 28_655 . ?
C8 C8 H8C 0.0 28_655 . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C5 C4 H4C 111.8 . . ?
C6 C5 C4 147(3) . . ?
C6 C5 H5 105.1 . . ?
C4 C5 H5 107.8 . . ?
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 N2 1.994(6) 4_556 ?
Cu1 N2 1.994(6) 26_556 ?
Cu1 N2 1.994(6) 27 ?
Cu1 N2 1.994(6) . ?
Si1 F2 1.706(6) . ?
Si1 F2 1.706(6) 25_656 ?
Si1 F4 1.680(19) 2_655 ?
Si1 F4 1.680(19) 25_656 ?
Si1 F4 1.680(19) . ?
Si1 F4 1.680(19) 26_556 ?
Si1 F3 1.689(18) 2_655 ?
Si1 F3 1.689(18) 25_656 ?
Si1 F3 1.689(18) . ?
Si1 F3 1.689(18) 26_556 ?
N2 C1 1.349(6) 18_545 ?
N2 C1 1.349(6) . ?
N1 C3 1.407(6) . ?
N1 C3 1.407(6) 11_566 ?
N1 C3 1.407(6) 8_656 ?
C3 C2 1.386(6) 18_545 ?
C3 C2 1.386(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(7) . ?
C2 H2 0.9500 . ?
C6 H6BC 0.8800 . ?
C6 H6BD 0.8801 . ?
C6 H6AA 0.8800 . ?
C6 H6AB 0.8801 . ?
C6 C7 1.342(18) 28_655 ?
C6 C7 1.342(18) . ?
C6 C5 1.307(17) . ?
C7 C7 0.00(5) 28_655 ?
C7 H7 0.9497 . ?
C7 C8 1.500(19) . ?
C7 C8 1.500(19) 28_655 ?
C8 C7 1.500(19) 28_655 ?
C8 C8 0.00(7) 28_655 ?
C8 H8A 0.9799 . ?
C8 H8B 0.9799 . ?
C8 H8C 0.9802 . ?
C4 H4A 0.9799 . ?
C4 H4B 0.9799 . ?
C4 H4C 0.9799 . ?
C4 C5 1.500(18) . ?
C5 H5 0.9503 . ?
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
Cu1 N2 C1 C2 180.0(4) . . . . ?
N2 C1 C2 C3 0.0(8) . . . . ?
N1 C3 C2 C1 180.0(4) . . . . ?
C3 N1 C3 C2 -35.9(3) 8_656 . . . ?
C3 N1 C3 C2 -35.9(3) 11_566 . . 18_545 ?
C3 N1 C3 C2 144.1(3) 11_566 . . . ?
C3 N1 C3 C2 144.1(3) 8_656 . . 18_545 ?
C1 N2 C1 C2 0.0(4) 18_545 . . . ?
C2 C3 C2 C1 0.0(4) 18_545 . . . ?
C6 C7 C8 C7 0(100) . . . 28_655 ?
C6 C7 C8 C8 0(100) . . . 28_655 ?
C7 C6 C7 C8 0(63) 28_655 . . . ?
C7 C6 C7 C8 0(63) 28_655 . . 28_655 ?
C7 C7 C8 C8 0.0 28_655 . . 28_655 ?
C8 C7 C8 C7 0(100) 28_655 . . 28_655 ?
