#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:54:49 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568021.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_1568021
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         'C120 H96 Cu6 N32, 12(F3 Si0.5)'
_chemical_formula_sum            'C120 H96 Cu6 F36 N32 Si6'
_chemical_formula_weight         3220.06
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-29
_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            1
_cell_length_a                   17.5318(3)
_cell_length_b                   17.5318(3)
_cell_length_c                   17.5318(3)
_cell_measurement_reflns_used    3072
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.739
_cell_measurement_theta_min      7.351
_cell_volume                     5388.64(16)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_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  0.0831
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20402
_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         27.473
_diffrn_reflns_theta_min         2.598
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0896 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.8895.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0530
_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)+(0.0940P)²+6.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                887
_reflns_number_total             1142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05742e3.cif
_cod_data_source_block           2022032901_0m_b
_cod_depositor_comments
'Adding full bibliography for 1568021--1568024.cif.'
_cod_original_cell_volume        5388.6(3)
_cod_database_code               1568021
_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   0.921
_shelx_estimated_absorpt_t_min   0.897
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F0)
3. Others
 Sof(F0)=0.5*(1-FVAR(2))
 Sof(F1)=0.5*FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008)
;
_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
Cu01 Cu 0.0000 0.5000 0.7500 0.0310(4) Uani 1 8 d S T P . .
Si02 Si 0.0000 0.5000 0.5000 0.0262(5) Uani 1 8 d S T P . .
F003 F 0.0000 0.5000 0.5976(2) 0.0361(8) Uani 1 4 d S T P A .
N004 N 0.08106(13) 0.58106(13) 0.7500 0.0316(8) Uani 1 2 d S T P . .
N005 N 0.2500 0.7500 0.7500 0.0341(14) Uani 1 6 d S T P . .
C006 C 0.19326(15) 0.69326(15) 0.7500 0.0297(9) Uani 1 2 d S T P . .
C007 C 0.1065(2) 0.6111(2) 0.81470(19) 0.0457(9) Uani 1 1 d . . . . .
H007 H 0.0856 0.5942 0.8604 0.055 Uiso 1 1 calc R . . . .
C008 C 0.1625(2) 0.6663(2) 0.81718(18) 0.0467(9) Uani 1 1 d . . . . .
H008 H 0.1793 0.6852 0.8638 0.056 Uiso 1 1 calc R . . . .
F0 F -0.0847(5) 0.4557(5) 0.5000 0.073(2) Uani 0.531(8) 2 d S T P A 2
F1 F -0.0431(6) 0.4152(6) 0.5000 0.073(2) Uani 0.469(8) 2 d S T P A 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
N004 Cu01 N004 180.0 . 2_565 ?
N004 Cu01 N004 90.0 2_565 28 ?
N004 Cu01 N004 90.0 2_565 27_565 ?
N004 Cu01 N004 180.0 28 27_565 ?
N004 Cu01 N004 90.0 . 27_565 ?
N004 Cu01 N004 90.000(1) . 28 ?
F003 Si02 F003 180.0 25_566 . ?
F0 Si02 F003 90.0 . . ?
F0 Si02 F003 90.0 3_556 25_566 ?
F0 Si02 F003 90.0 . 25_566 ?
F0 Si02 F003 90.0 27_565 . ?
F0 Si02 F003 90.0 3_556 . ?
F0 Si02 F003 90.0 27_565 25_566 ?
F0 Si02 F003 90.0 25_566 . ?
F0 Si02 F003 90.0 25_566 25_566 ?
F0 Si02 F0 180.0 27_565 3_556 ?
F0 Si02 F0 55.2(8) 27_565 . ?
F0 Si02 F0 55.2(8) 25_566 3_556 ?
F0 Si02 F0 180.0(5) 25_566 . ?
F0 Si02 F0 124.8(8) 25_566 27_565 ?
F0 Si02 F0 124.8(8) 3_556 . ?
F1 Si02 F003 90.000(1) 25_566 25_566 ?
F1 Si02 F003 90.0 27_565 25_566 ?
F1 Si02 F003 90.0 . . ?
F1 Si02 F003 90.0 27_565 . ?
F1 Si02 F003 90.0 . 25_566 ?
F1 Si02 F003 90.0 25_566 . ?
F1 Si02 F003 90.0 3_556 . ?
F1 Si02 F003 90.0 3_556 25_566 ?
F1 Si02 F1 180.0 27_565 3_556 ?
F1 Si02 F1 126.1(9) 25_566 3_556 ?
F1 Si02 F1 53.9(9) 3_556 . ?
F1 Si02 F1 53.9(9) 25_566 27_565 ?
F1 Si02 F1 180.0 25_566 . ?
F1 Si02 F1 126.1(9) 27_565 . ?
C007 N004 Cu01 121.21(18) 13_456 . ?
C007 N004 Cu01 121.21(18) . . ?
C007 N004 C007 117.6(4) 13_456 . ?
C006 N005 C006 120.0 10_656 7_665 ?
C006 N005 C006 120.0 10_656 . ?
C006 N005 C006 120.0 7_665 . ?
C008 C006 N005 121.27(18) 13_456 . ?
C008 C006 N005 121.28(18) . . ?
C008 C006 C008 117.5(4) . 13_456 ?
N004 C007 H007 118.5 . . ?
N004 C007 C008 123.0(3) . . ?
C008 C007 H007 118.5 . . ?
C006 C008 H008 120.3 . . ?
C007 C008 C006 119.5(3) . . ?
C007 C008 H008 120.3 . . ?
F0 F0 Si02 62.4(4) 27_565 . ?
F1 F1 Si02 63.1(4) 3_556 . ?
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
Cu01 N004 2.010(3) . ?
Cu01 N004 2.010(3) 2_565 ?
Cu01 N004 2.010(3) 27_565 ?
Cu01 N004 2.010(3) 28 ?
Si02 F003 1.710(3) . ?
Si02 F003 1.710(3) 25_566 ?
Si02 F0 1.675(7) 25_566 ?
Si02 F0 1.675(7) . ?
Si02 F0 1.675(7) 27_565 ?
Si02 F0 1.675(7) 3_556 ?
Si02 F1 1.668(9) 27_565 ?
Si02 F1 1.668(9) 3_556 ?
Si02 F1 1.668(9) 25_566 ?
Si02 F1 1.668(9) . ?
N004 C007 1.328(4) 13_456 ?
N004 C007 1.328(4) . ?
N005 C006 1.407(4) . ?
N005 C006 1.407(4) 10_656 ?
N005 C006 1.407(4) 7_665 ?
C006 C008 1.379(4) . ?
C006 C008 1.379(4) 13_456 ?
C007 H007 0.9300 . ?
C007 C008 1.378(4) . ?
C008 H008 0.9300 . ?
F0 F0 1.552(19) 27_565 ?
F1 F1 1.51(2) 3_556 ?
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
Cu01 N004 C007 C008 179.4(3) . . . . ?
F003 Si02 F0 F0 90.0 . . . 27_565 ?
F003 Si02 F0 F0 -90.000(0) 25_566 . . 27_565 ?
F003 Si02 F1 F1 90.0 25_566 . . 3_556 ?
F003 Si02 F1 F1 -90.0 . . . 3_556 ?
N004 C007 C008 C006 1.2(6) . . . . ?
N005 C006 C008 C007 179.4(3) . . . . ?
C006 N005 C006 C008 -142.43(19) 10_656 . . 13_456 ?
C006 N005 C006 C008 -142.43(19) 7_665 . . . ?
C006 N005 C006 C008 37.57(19) 10_656 . . . ?
C006 N005 C006 C008 37.57(19) 7_665 . . 13_456 ?
C007 N004 C007 C008 -0.6(3) 13_456 . . . ?
C008 C006 C008 C007 -0.6(3) 13_456 . . . ?
F0 Si02 F0 F0 180.0 3_556 . . 27_565 ?
F1 Si02 F1 F1 180.0 27_565 . . 3_556 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.020 -0.262 -0.284 2802.7 1122.0 ?
