#------------------------------------------------------------------------------
#$Date: 2017-09-07 03:16:53 +0300 (Thu, 07 Sep 2017) $
#$Revision: 200249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/63/4126370.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_4126370
loop_
_publ_author_name
'Lin, Rui-Biao'
'Li, Libo'
'Wu, Hui'
'Arman, Hadi'
'Li, Bin'
'Lin, Rong-Guang'
'Zhou, Wei'
'Chen, Banglin'
_publ_section_title
;
 Optimized Separation of Acetylene from Carbon Dioxide and Ethylene in a
 Microporous Material.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8022
_journal_page_last               8028
_journal_paper_doi               10.1021/jacs.7b03850
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C20 H16 F6 N4 O6 S2 Si Zn'
_chemical_formula_weight         679.99
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.092(4)
_cell_length_b                   19.277(8)
_cell_length_c                   15.171(6)
_cell_measurement_reflns_used    6569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.2
_cell_measurement_theta_min      2.3
_cell_volume                     2951(2)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.265
_diffrn_reflns_theta_min         2.113
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.361
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0891
_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)+(0.0683P)²+12.2033P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4320
_reflns_number_total             4768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b03850_si_003.cif
_cod_data_source_block           UTSA-300_H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4126370
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-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
Zn1 Zn 0.5000 0.0000 0.2500 0.01575(11) Uani 1 4 d S T P . .
S1 S 0.0000 0.22631(4) 0.2500 0.02679(19) Uani 1 2 d S T P . .
Si1 Si 0.5000 0.0000 0.0000 0.0175(2) Uani 1 4 d S T P . .
F1 F 0.5000 0.0000 0.11253(14) 0.0283(5) Uani 1 2 d S T P . .
F2 F 0.6626(2) 0.01728(17) 0.0000 0.0359(6) Uani 1 2 d S T P . .
F3 F 0.5329(3) -0.08439(13) 0.0000 0.0382(6) Uani 1 2 d S T P . .
N1 N 0.34801(18) 0.07638(10) 0.24849(12) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.3376(2) 0.12511(11) 0.31087(16) 0.0215(4) Uani 1 1 d . . . . .
H1 H 0.4050 0.1280 0.3545 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2328(2) 0.17156(11) 0.31472(17) 0.0235(4) Uani 1 1 d . . . . .
H2 H 0.2286 0.2058 0.3597 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1340(2) 0.16670(11) 0.25093(17) 0.0222(4) Uani 1 1 d . . . . .
C4 C 0.1435(2) 0.11632(14) 0.18572(17) 0.0261(4) Uani 1 1 d . . . . .
H4 H 0.0772 0.1121 0.1416 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2527(2) 0.07232(13) 0.18674(16) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.2602 0.0380 0.1421 0.028 Uiso 1 1 calc R U . . .
O1W O 0.4225(7) 0.4394(4) 0.0000 0.098(2) Uiso 1 2 d S . P . .
O2W O 0.3129(8) 0.2052(4) 0.0000 0.0506(18) Uiso 0.5 2 d S . P . .
O3WA O 0.5010(8) 0.3092(5) 0.0000 0.085(2) Uiso 0.8 2 d S . P A 1
O3WB O 0.4847(14) 0.2430(8) 0.0000 0.060(3) Uiso 0.35 2 d S . P B 3
O3WC O 0.585(2) 0.2863(10) 0.0000 0.084(5) Uiso 0.35 2 d S . 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 0.0030 0.0020 '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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0820 0.0700 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
F1 Zn1 F1 180.0 3 .
F1 Zn1 N1 89.38(5) 3 4_655
F1 Zn1 N1 90.62(5) . 4_655
F1 Zn1 N1 89.38(5) 3 3
F1 Zn1 N1 90.62(5) . 3
N1 Zn1 N1 178.76(10) 4_655 3
F1 Zn1 N1 90.62(5) 3 2_655
F1 Zn1 N1 89.38(5) . 2_655
N1 Zn1 N1 87.66(11) 4_655 2_655
N1 Zn1 N1 92.35(11) 3 2_655
F1 Zn1 N1 90.62(5) 3 .
F1 Zn1 N1 89.38(5) . .
N1 Zn1 N1 92.35(11) 4_655 .
N1 Zn1 N1 87.66(11) 3 .
N1 Zn1 N1 178.76(10) 2_655 .
C3 S1 C3 99.28(15) 4 .
F3 Si1 F3 180.0(2) . 9_655
F3 Si1 F2 90.06(16) . 9_655
F3 Si1 F2 89.94(16) 9_655 9_655
F3 Si1 F2 89.94(16) . .
F3 Si1 F2 90.06(16) 9_655 .
F2 Si1 F2 180.0 9_655 .
F3 Si1 F1 90.0 . .
F3 Si1 F1 90.0 9_655 .
F2 Si1 F1 90.0 9_655 .
F2 Si1 F1 90.0 . .
F3 Si1 F1 90.0 . 9_655
F3 Si1 F1 90.0 9_655 9_655
F2 Si1 F1 90.0 9_655 9_655
F2 Si1 F1 90.0 . 9_655
F1 Si1 F1 180.0 . 9_655
Si1 F1 Zn1 180.0 . .
C1 N1 C5 118.53(19) . .
C1 N1 Zn1 122.36(15) . .
C5 N1 Zn1 118.89(15) . .
N1 C1 C2 122.9(2) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 118.3(2) . .
C1 C2 H2 120.9 . .
C3 C2 H2 120.9 . .
C4 C3 C2 119.5(2) . .
C4 C3 S1 119.98(18) . .
C2 C3 S1 120.51(18) . .
C3 C4 C5 118.3(2) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
N1 C5 C4 122.6(2) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 F1 2.086(2) 3
Zn1 F1 2.086(2) .
Zn1 N1 2.126(2) 4_655
Zn1 N1 2.126(2) 3
Zn1 N1 2.126(2) 2_655
Zn1 N1 2.126(2) .
S1 C3 1.774(2) 4
S1 C3 1.774(2) .
Si1 F3 1.660(3) .
Si1 F3 1.660(3) 9_655
Si1 F2 1.674(2) 9_655
Si1 F2 1.674(2) .
Si1 F1 1.707(2) .
Si1 F1 1.707(2) 9_655
N1 C1 1.338(3) .
N1 C5 1.345(3) .
C1 C2 1.387(3) .
C1 H1 0.9500 .
C2 C3 1.393(3) .
C2 H2 0.9500 .
C3 C4 1.390(4) .
C4 C5 1.390(3) .
C4 H4 0.9500 .
C5 H5 0.9500 .
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
C5 N1 C1 C2 0.1(3) .
Zn1 N1 C1 C2 -174.47(18) .
N1 C1 C2 C3 0.4(4) .
C1 C2 C3 C4 -0.4(3) .
C1 C2 C3 S1 -177.95(18) .
C3 S1 C3 C4 55.36(18) 4
C3 S1 C3 C2 -127.1(2) 4
C2 C3 C4 C5 0.0(4) .
S1 C3 C4 C5 177.5(2) .
C1 N1 C5 C4 -0.6(4) .
Zn1 N1 C5 C4 174.2(2) .
C3 C4 C5 N1 0.5(4) .
