#------------------------------------------------------------------------------
#$Date: 2020-06-04 03:58:12 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134961.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_4134961
loop_
_publ_author_name
'Wang, Jun'
'Zhang, Yan'
'Zhang, Peixin'
'Hu, Jianbo'
'Lin, Rui-Biao'
'Deng, Qiang'
'Zeng, Zheling'
'Xing, Huabin'
'Deng, Shuguang'
'Chen, Banglin'
_publ_section_title
;
 Optimizing Pore Space for Flexible-Robust Metal-Organic Framework to
 Boost Trace Acetylene Removal.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9744
_journal_page_last               9751
_journal_paper_doi               10.1021/jacs.0c02594
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C20 H16 Cu F6 N4 S2 Si, C2 H2, 8(H O0.5)'
_chemical_formula_sum            'C22 H26 Cu F6 N4 O4 S2 Si'
_chemical_formula_weight         680.22
_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_date             2019-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8817(6)
_cell_length_b                   19.0615(15)
_cell_length_c                   7.8770(5)
_cell_measurement_reflns_used    1746
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      53.81
_cell_measurement_theta_min      4.04
_cell_volume                     1483.71(17)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      189.96
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4574
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.013
_diffrn_reflns_theta_min         4.035
_exptl_absorpt_coefficient_mu    5.505
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.2782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         800
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0669
_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)+(0.1450P)²+0.5947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                668
_reflns_number_total             800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02594_si_002.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 4134961--4134962.cif.'
_cod_database_code               4134961
_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_max   0.583
_shelx_estimated_absorpt_t_min   0.421
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
F4 \\sim F3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
F2 \\sim F3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
F1 \\sim F3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 F2, F3, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: C6(0.25) H6(0.25) C2(0.5) H2(0.5) C3(0.5) H3(0.5) O2(0.25)
 H2A(0.25) H2B(0.25) C4(0.5) H4(0.5) C5(0.5) H5(0.5) F4(0.125) F2(0.125)
 F3(0.25)
5.a Everything fixed:
 O2
5.b Riding coordinates:
 C6(H6), O1(H1), O2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
;
_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'
'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
C1 C 0.1362(6) 0.3345(3) 0.500000 0.0529(15) Uani 1 2 d S T P . .
C6 C 0.5739(16) 0.9400(9) 0.000000 0.105(6) Uani 0.5 2 d S TU P A 1
H6 H 0.661904 0.942365 0.000000 0.126 Uiso 0.5 2 d RS T P A 1
C2 C 0.2347(8) 0.3310(4) 0.3744(11) 0.052(2) Uani 0.5 1 d . . . B 1
H2 H 0.229010 0.297243 0.286024 0.062 Uiso 0.5 1 calc R . . B 1
C3 C 0.3408(8) 0.3778(5) 0.3813(11) 0.050(2) Uani 0.5 1 d . . . B 1
H3 H 0.408616 0.374969 0.296071 0.060 Uiso 0.5 1 calc R . . B 1
Cu1 Cu 0.500000 0.500000 0.500000 0.0423(6) Uani 1 8 d S T P B .
F1 F 0.500000 0.500000 0.7861(6) 0.0620(14) Uani 1 4 d S TU P B .
N1 N 0.3536(4) 0.4266(3) 0.500000 0.0439(11) Uani 1 2 d S T P . .
O1 O 0.500000 0.8029(7) 0.000000 0.135(4) Uani 1 4 d S TU P . .
H1 H 0.580110 0.819055 0.000000 0.161 Uiso 1 2 d RS T P . .
O2 O 0.675570 0.703470 0.000000 0.122 Uani 0.5 2 d S TU P . .
H2A H 0.597040 0.723820 0.000000 0.147 Uiso 0.5 2 d RS T P . .
H2B H 0.663340 0.660620 0.000000 0.147 Uiso 0.5 2 d RS T P . .
S1 S 0.000000 0.27367(12) 0.500000 0.0679(8) Uani 1 4 d S T P B .
Si1 Si 0.500000 0.500000 1.000000 0.0436(8) Uani 1 8 d S T P . .
C4 C 0.2564(8) 0.4287(5) 0.6246(10) 0.0506(19) Uani 0.5 1 d . . . B -1
H4 H 0.265218 0.462383 0.712898 0.061 Uiso 0.5 1 calc R . . B -1
C5 C 0.1482(9) 0.3848(5) 0.6270(12) 0.058(2) Uani 0.5 1 d . . . B -1
H5 H 0.081867 0.388307 0.713884 0.069 Uiso 0.5 1 calc R . . B -1
F4 F 0.6673(9) 0.500000 1.000000 0.071(3) Uani 0.5 4 d S TU P C 3
F2 F 0.500000 0.5865(6) 1.000000 0.078(3) Uani 0.5 4 d S TU P C 1
F3 F 0.6182(15) 0.5593(8) 1.000000 0.131(4) Uani 0.5 2 d S TU P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 -2.9170 3.6935 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2488 '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
C2 C1 C2 90.8(8) 10_556 . ?
C2 C1 S1 120.0(4) 10_556 . ?
C2 C1 S1 120.0(4) . . ?
C2 C1 C5 57.4(6) 10_556 . ?
C2 C1 C5 119.1(7) . . ?
C5 C1 S1 120.9(4) . . ?
C6 C6 H6 177.1 3_655 . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(7) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 118.1 . . ?
N1 C3 C2 123.7(7) . . ?
N1 C3 H3 118.1 . . ?
F1 Cu1 F1 180.0 . 9_666 ?
N1 Cu1 F1 90.000(1) . 9_666 ?
N1 Cu1 F1 90.0 3_656 . ?
N1 Cu1 F1 90.000(1) . . ?
N1 Cu1 F1 90.000(1) 9_666 9_666 ?
N1 Cu1 F1 90.0 11_565 9_666 ?
N1 Cu1 F1 90.0 3_656 9_666 ?
N1 Cu1 F1 90.0 11_565 . ?
N1 Cu1 F1 90.000(1) 9_666 . ?
N1 Cu1 N1 88.1(3) 9_666 3_656 ?
N1 Cu1 N1 88.1(3) 11_565 . ?
N1 Cu1 N1 91.9(3) 3_656 . ?
N1 Cu1 N1 180.0 11_565 3_656 ?
N1 Cu1 N1 91.9(3) 9_666 11_565 ?
N1 Cu1 N1 180.0 9_666 . ?
Si1 F1 Cu1 180.0 . . ?
C3 N1 C3 89.8(8) . 10_556 ?
C3 N1 Cu1 123.8(4) 10_556 . ?
C3 N1 Cu1 123.8(4) . . ?
C3 N1 C4 117.3(6) . . ?
C3 N1 C4 56.6(5) 10_556 . ?
C4 N1 Cu1 118.8(4) . . ?
H1 O1 H1 137.4 . 3_655 ?
H2A O2 H2B 108.1 . . ?
C1 S1 C1 98.5(4) . 3_556 ?
F1 Si1 F1 180.0 9_667 . ?
F4 Si1 F1 90.000(1) . . ?
F4 Si1 F1 90.000(1) 9_667 . ?
F4 Si1 F4 180.0 9_667 . ?
F2 Si1 F1 90.0 9_667 . ?
F2 Si1 F1 90.000(1) 9_667 9_667 ?
F2 Si1 F1 90.0 . . ?
F2 Si1 F1 90.000(1) . 9_667 ?
F2 Si1 F4 90.000(3) 9_667 9_667 ?
F2 Si1 F4 90.000(2) . 9_667 ?
F2 Si1 F2 180.0 . 9_667 ?
F3 Si1 F1 90.000(1) 11_565 . ?
F3 Si1 F1 90.000(1) 3_657 . ?
F3 Si1 F1 90.000(2) . . ?
F3 Si1 F1 90.000(1) 9_667 . ?
F3 Si1 F3 88.1(13) 11_565 . ?
F3 Si1 F3 180.0 9_667 . ?
F3 Si1 F3 91.9(13) 3_657 . ?
F3 Si1 F3 91.9(13) 9_667 11_565 ?
N1 C4 H4 118.6 . . ?
C5 C4 N1 122.8(7) . . ?
C5 C4 H4 118.6 . . ?
C1 C5 H5 120.6 . . ?
C4 C5 C1 118.8(7) . . ?
C4 C5 H5 120.6 . . ?
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
C1 C2 1.389(9) 10_556 ?
C1 C2 1.389(9) . ?
C1 S1 1.777(6) . ?
C1 C5 1.390(10) . ?
C6 C6 1.46(3) 3_655 ?
C6 H6 0.8706 . ?
C2 H2 0.9500 . ?
C2 C3 1.378(12) . ?
C3 H3 0.9500 . ?
C3 N1 1.325(9) . ?
Cu1 F1 2.253(5) . ?
Cu1 F1 2.253(5) 9_666 ?
Cu1 N1 2.012(5) 3_656 ?
Cu1 N1 2.012(5) . ?
Cu1 N1 2.012(5) 9_666 ?
Cu1 N1 2.012(5) 11_565 ?
F1 Si1 1.685(5) . ?
N1 C4 1.374(8) . ?
O1 H1 0.8496 . ?
O1 H1 0.8495 3_655 ?
O2 H2A 0.8676 . ?
O2 H2B 0.8257 . ?
Si1 F4 1.653(9) 9_667 ?
Si1 F4 1.653(9) . ?
Si1 F2 1.648(11) 9_667 ?
Si1 F2 1.648(11) . ?
Si1 F3 1.626(11) . ?
Si1 F3 1.626(11) 11_565 ?
Si1 F3 1.626(11) 9_667 ?
Si1 F3 1.626(11) 3_657 ?
C4 H4 0.9500 . ?
C4 C5 1.359(12) . ?
C5 H5 0.9500 . ?
