#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:17:41 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/76/7237693.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_7237693
loop_
_publ_author_name
'Chang, Zhiduo'
'Lin, Rui-Biao'
'Ye, Yingxiang'
'Duan, Chunying'
'Chen, Banglin'
_publ_section_title
;
 Construction of a thiourea-based metal--organic framework with open Ag+
 sites for the separation of propene/propane mixtures
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              25567
_journal_paper_doi               10.1039/C9TA08614E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C12.54 H13.94 Ag F5 N4.85 O2.85 S'
_chemical_formula_weight         513.12
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-06 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   35.9998(10)
_cell_length_b                   35.9998(10)
_cell_length_c                   7.8373(4)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      31.9379
_cell_measurement_theta_min      2.4347
_cell_volume                     8796.2(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         2.263
_exptl_absorpt_coefficient_mu    1.205
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       columnar
_exptl_crystal_F_000             4570.6
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.624
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3436
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1748P)²+60.1828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2713
_reflns_number_total             3444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ta08614e2.cif
_cod_data_source_block           q1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Trigonal' was changed
to 'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8796.2(7)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7237693
_shelx_shelxl_version_number     2016/6
_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   0.198
_shelx_estimated_absorpt_t_max   0.447
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ag1 Ag 1.04117(2) 0.67440(2) 0.08375(8) 0.0670(4) Uani 1 1 d . . . . .
S2 S 0.98279(6) 0.60176(5) 0.0323(2) 0.0508(5) Uani 1 1 d . . . . .
N2 N 0.9763(2) 0.53406(18) -0.1192(7) 0.0514(14) Uani 1 1 d . . . . .
H2A H 0.948512 0.523867 -0.110139 0.062 Uiso 1 1 calc R U . . .
C1 C 1.0043(2) 0.5726(2) -0.0557(7) 0.0468(15) Uani 1 1 d . . . . .
N1 N 1.0451(2) 0.5857(2) -0.0628(7) 0.0563(15) Uani 1 1 d . . . . .
H5A H 1.054037 0.569298 -0.108899 0.068 Uiso 1 1 calc R U . . .
H5B H 1.063758 0.611019 -0.021382 0.068 Uiso 1 1 calc R U . . .
N4 N 1.0076(2) 0.4032(2) -0.5487(7) 0.0591(16) Uani 1 1 d . . . . .
C2 C 0.9640(3) 0.4757(2) -0.2671(8) 0.0560(18) Uani 1 1 d . . . . .
H7A H 0.934255 0.466264 -0.258011 0.067 Uiso 1 1 calc R U . . .
N3 N 0.9920(2) 0.51087(19) -0.1986(6) 0.0507(14) Uani 1 1 d . . . . .
C3 C 0.9793(3) 0.4501(2) -0.3615(8) 0.0552(18) Uani 1 1 d . . . . .
C7 C 1.0222(3) 0.4633(3) -0.3778(9) 0.065(2) Uani 1 1 d . . . . .
H10A H 1.043078 0.488981 -0.324119 0.078 Uiso 1 1 calc R U . . .
C4 C 0.9503(3) 0.4122(2) -0.4393(9) 0.063(2) Uani 1 1 d . . . . .
H13A H 0.920300 0.401492 -0.430408 0.075 Uiso 1 1 calc R U . . .
C6 C 1.0349(3) 0.4398(3) -0.4698(9) 0.0616(19) Uani 1 1 d . . . . .
H14A H 1.064761 0.449839 -0.478990 0.074 Uiso 1 1 calc R U . . .
C5 C 0.9660(3) 0.3898(2) -0.5312(9) 0.062(2) Uani 1 1 d . . . . .
H15A H 0.945999 0.363629 -0.584273 0.074 Uiso 1 1 calc R U . . .
O1 O 1.1080(2) 0.6655(2) 0.0573(9) 0.0840(19) Uani 1 1 d . . . . .
O2 O 1.1649(2) 0.7216(2) 0.1758(12) 0.095(2) Uani 1 1 d . . . . .
C11 C 1.1425(7) 0.6840(7) 0.120(3) 0.167(5) Uani 1 1 d D U . . .
F1 F 1.1336(4) 0.6119(4) 0.1597(19) 0.224(5) Uani 1 1 d D U . . .
C12 C 1.1593(4) 0.6548(4) 0.185(2) 0.241(5) Uani 1 1 d D U . . .
C23 C 1.1995(5) 0.6664(5) 0.083(2) 0.257(5) Uani 0.611(11) 1 d D U P A 1
F22 F 1.1707(8) 0.6607(7) 0.358(2) 0.258(6) Uani 0.611(11) 1 d D U P A 1
F23 F 1.2183(7) 0.6421(7) 0.112(3) 0.268(6) Uani 0.611(11) 1 d D U P A 1
F24 F 1.2324(5) 0.7078(5) 0.101(3) 0.262(6) Uani 0.611(11) 1 d D U P A 1
F25 F 1.1925(8) 0.6630(8) -0.092(2) 0.277(7) Uani 0.611(11) 1 d D U P A 1
C33 C 1.1943(6) 0.6522(6) 0.283(2) 0.260(5) Uani 0.389(11) 1 d D U P A 2
F32 F 1.1834(8) 0.6582(10) 0.041(3) 0.256(5) Uani 0.389(11) 1 d D U P A 2
F33 F 1.1854(10) 0.6406(11) 0.452(2) 0.261(7) Uani 0.389(11) 1 d D U P A 2
F34 F 1.2318(6) 0.6918(8) 0.292(4) 0.266(6) Uani 0.389(11) 1 d D U P A 2
F35 F 1.2070(10) 0.6251(10) 0.220(4) 0.264(6) Uani 0.389(11) 1 d D U P A 2
O01 O 1.1011(6) 0.5610(8) -0.211(3) 0.233(10) Uani 0.848(19) 1 d . U P . .
N01 N 1.1516(11) 0.5496(11) -0.274(3) 0.287(11) Uani 0.848(19) 1 d D U P . .
C01 C 1.1289(11) 0.5607(14) -0.208(5) 0.251(11) Uani 0.848(19) 1 d . U P . .
H01A H 1.143543 0.576047 -0.108434 0.301 Uiso 0.848(19) 1 calc R U P . .
C03 C 1.1552(13) 0.5627(11) -0.456(4) 0.298(13) Uani 0.848(19) 1 d D U P . .
H03A H 1.173662 0.554357 -0.516812 0.448 Uiso 0.848(19) 1 calc R U P . .
H03B H 1.126600 0.548477 -0.508277 0.448 Uiso 0.848(19) 1 calc R U P . .
H03C H 1.167569 0.593873 -0.463104 0.448 Uiso 0.848(19) 1 calc R U P . .
C02 C 1.1479(9) 0.5067(9) -0.284(4) 0.300(13) Uani 0.848(19) 1 d D U P . .
H02A H 1.172270 0.508828 -0.348056 0.450 Uiso 0.848(19) 1 calc R U P . .
H02B H 1.147817 0.496169 -0.168530 0.450 Uiso 0.848(19) 1 calc R U P . .
H02C H 1.121112 0.486655 -0.342021 0.450 Uiso 0.848(19) 1 calc R U P . .
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
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
N4 Ag1 S2 125.15(15) 14_564 .
N4 Ag1 S2 103.40(15) 14_564 5_655
S2 Ag1 S2 128.17(7) . 5_655
N4 Ag1 O1 90.1(3) 14_564 .
S2 Ag1 O1 102.16(16) . .
S2 Ag1 O1 93.98(16) 5_655 .
C1 S2 Ag1 108.1(3) . .
C1 S2 Ag1 96.1(2) . 9_664
Ag1 S2 Ag1 90.17(6) . 9_664
C1 N2 N3 118.3(6) . .
N1 C1 N2 119.3(6) . .
N1 C1 S2 124.3(6) . .
N2 C1 S2 116.4(5) . .
C5 N4 C6 116.6(7) . .
C5 N4 Ag1 122.5(5) . 15_544
C6 N4 Ag1 119.5(6) . 15_544
N3 C2 C3 118.0(8) . .
C2 N3 N2 115.6(7) . .
C7 C3 C4 117.6(7) . .
C7 C3 C2 122.3(7) . .
C4 C3 C2 120.1(8) . .
C6 C7 C3 120.4(8) . .
C3 C4 C5 118.3(8) . .
N4 C6 C7 123.4(8) . .
N4 C5 C4 123.6(8) . .
C11 O1 Ag1 132.7(10) . .
O1 C11 O2 132.3(9) . .
O1 C11 C12 114.7(17) . .
O2 C11 C12 111.2(19) . .
F1 C12 F32 91.1(15) . .
F1 C12 F22 107.3(12) . .
F1 C12 C33 96.9(11) . .
F32 C12 C33 85.2(14) . .
F1 C12 C23 104.3(10) . .
F22 C12 C23 107.6(12) . .
F1 C12 C11 116.7(13) . .
F32 C12 C11 96.2(18) . .
F22 C12 C11 113.8(19) . .
C33 C12 C11 146.3(16) . .
C23 C12 C11 106.3(11) . .
F23 C23 F24 104.2(9) . .
F23 C23 F25 103.3(9) . .
F24 C23 F25 102.5(8) . .
F23 C23 C12 116.4(9) . .
F24 C23 C12 115.6(9) . .
F25 C23 C12 113.1(9) . .
F35 C33 F33 104.1(9) . .
F35 C33 F34 104.5(9) . .
F33 C33 F34 102.9(9) . .
F35 C33 C12 116.5(9) . .
F33 C33 C12 115.4(9) . .
F34 C33 C12 111.9(9) . .
C01 N01 C02 131(4) . .
C01 N01 C03 106(3) . .
C02 N01 C03 103.1(14) . .
O01 C01 N01 148(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.322(6) 14_564
Ag1 S2 2.4336(18) .
Ag1 S2 2.5397(18) 5_655
Ag1 O1 2.588(6) .
S2 C1 1.730(7) .
N2 C1 1.338(9) .
N2 N3 1.370(8) .
C1 N1 1.299(9) .
N4 C5 1.330(12) .
N4 C6 1.338(10) .
C2 N3 1.277(10) .
C2 C3 1.487(10) .
C3 C7 1.378(12) .
C3 C4 1.380(11) .
C7 C6 1.351(11) .
C4 C5 1.394(11) .
O1 C11 1.19(3) .
O2 C11 1.26(3) .
C11 C12 1.536(9) .
F1 C12 1.361(10) .
C12 F32 1.395(10) .
C12 F22 1.400(10) .
C12 C33 1.518(9) .
C12 C23 1.519(9) .
C23 F23 1.364(9) .
C23 F24 1.371(9) .
C23 F25 1.393(9) .
C33 F35 1.362(9) .
C33 F33 1.376(9) .
C33 F34 1.391(9) .
O01 C01 1.00(3) .
N01 C01 1.19(3) .
N01 C02 1.487(10) .
N01 C03 1.489(10) .
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 0.000 0.000 -0.006 276 22 ' '
2 0.333 0.667 0.677 276 22 ' '
3 0.667 0.333 0.344 276 22 ' '
