#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:01:32 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/36/1553680.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_1553680
loop_
_publ_author_name
'Yang, Xin-Yu'
'Yuan, Shuai'
'Qin, Jun-Sheng'
'Lollar, Christina'
'Alsalme, Ali'
'Zhou, Hong-Cai'
_publ_section_title
;
 A flexible thioether-based MOF as a crystalline sponge for structural
 characterization of liquid organic molecules
;
_journal_issue                   9
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1764
_journal_paper_doi               10.1039/C7QM00152E
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C31 H39 Cu2 I2 N3 O2 S5'
_chemical_formula_sum            'C31 H39 Cu2 I2 N3 O2 S5'
_chemical_formula_weight         1026.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-03 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                113.336(7)
_cell_angle_beta                 94.402(7)
_cell_angle_gamma                100.137(7)
_cell_formula_units_Z            2
_cell_length_a                   9.353(6)
_cell_length_b                   14.189(9)
_cell_length_c                   17.257(10)
_cell_measurement_reflns_used    8323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      1.60
_cell_volume                     2043(2)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19791
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.838
_exptl_absorpt_correction_T_max  0.5871
_exptl_absorpt_correction_T_min  0.5491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.384
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1053P)²+0.6119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2093
_reflns_number_gt                4891
_reflns_number_total             8323
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c7qm00152e2.cif
_cod_data_source_block           PCN-41(DMSO)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_sg_symbol_H-M      P-1
_cod_database_code               1553680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I2 I 1.58764(3) 1.40937(2) 0.38573(2) 0.02616(9) Uani 1 1 d .
I1 I 1.27432(4) 1.61702(2) 0.37968(2) 0.02871(9) Uani 1 1 d .
Cu2 Cu 1.36664(7) 1.49336(5) 0.44140(4) 0.02697(17) Uani 1 1 d .
Cu1 Cu 1.49520(7) 1.53638(5) 0.32380(4) 0.02621(18) Uani 1 1 d .
S2 S 0.5690(2) 0.72911(14) 0.09373(10) 0.0557(5) Uani 1 1 d .
S3 S 0.82046(14) 1.11297(10) 0.41557(9) 0.0294(4) Uani 1 1 d .
S1 S 0.04344(15) 0.90952(10) 0.33984(10) 0.0361(4) Uani 1 1 d .
C6 C 0.4577(7) 0.8258(5) 0.1034(4) 0.0446(19) Uani 1 1 d .
H6A H 0.5011 0.8737 0.0797 0.054 Uiso 1 1 calc R
H6B H 0.3591 0.7904 0.0720 0.054 Uiso 1 1 calc R
N2 N 0.5465(5) 0.5555(4) -0.1948(3) 0.0370(15) Uani 1 1 d .
N3 N 1.1965(4) 1.3716(3) 0.4233(3) 0.0272(12) Uani 1 1 d .
N6 N -0.3348(4) 0.6601(3) 0.3438(3) 0.0281(12) Uani 1 1 d .
C4 C 0.5576(7) 0.6654(5) -0.0160(4) 0.0424(19) Uani 1 1 d .
C17 C 0.5508(5) 0.9797(4) 0.2442(3) 0.0272(14) Uani 1 1 d .
C4AA C 0.9624(5) 1.2152(4) 0.4191(3) 0.0272(15) Uani 1 1 d .
C24 C -0.1945(6) 0.6605(4) 0.3666(3) 0.0345(15) Uani 1 1 d .
H24 H -0.1761 0.6074 0.3820 0.041 Uiso 1 1 calc R
C14 C 0.3302(5) 0.9090(4) 0.3199(3) 0.0273(13) Uani 1 1 d .
C13 C 0.3392(5) 0.8492(4) 0.2350(3) 0.0269(14) Uani 1 1 d .
C21 C 1.1048(6) 1.2003(4) 0.4199(4) 0.0394(17) Uani 1 1 d .
H21 H 1.1246 1.1377 0.4186 0.047 Uiso 1 1 calc R
C1 C 0.6009(9) 0.5221(6) -0.1389(4) 0.078(3) Uani 1 1 d .
H1 H 0.6349 0.4604 -0.1600 0.093 Uiso 1 1 calc R
C20 C 1.2177(6) 1.2802(4) 0.4227(4) 0.0408(17) Uani 1 1 d .
H20 H 1.3131 1.2698 0.4242 0.049 Uiso 1 1 calc R
C5 C 0.6092(9) 0.5740(6) -0.0523(4) 0.086(3) Uani 1 1 d .
H5 H 0.6504 0.5474 -0.0168 0.104 Uiso 1 1 calc R
C19 C 1.0576(5) 1.3836(4) 0.4214(3) 0.0264(14) Uani 1 1 d .
H19 H 1.0400 1.4459 0.4208 0.032 Uiso 1 1 calc R
C2 C 0.5012(9) 0.6446(5) -0.1618(4) 0.070(2) Uani 1 1 d .
H2 H 0.4681 0.6710 -0.1996 0.084 Uiso 1 1 calc R
C8 C 0.6535(5) 1.1443(4) 0.3798(4) 0.0312(15) Uani 1 1 d .
H8A H 0.6152 1.1887 0.4286 0.037 Uiso 1 1 calc R
H8B H 0.6748 1.1817 0.3441 0.037 Uiso 1 1 calc R
C16 C 0.5423(5) 1.0420(4) 0.3296(3) 0.0252(14) Uani 1 1 d .
C12 C 0.4516(6) 0.8858(4) 0.1958(3) 0.0338(16) Uani 1 1 d .
C26 C -0.2422(6) 0.8167(4) 0.3247(4) 0.0338(16) Uani 1 1 d .
H26 H -0.2633 0.8704 0.3110 0.041 Uiso 1 1 calc R
C18 C 0.9396(5) 1.3101(4) 0.4202(3) 0.0303(15) Uani 1 1 d .
H18 H 0.8458 1.3234 0.4202 0.036 Uiso 1 1 calc R
C22 C -0.0979(6) 0.8139(4) 0.3456(3) 0.0261(14) Uani 1 1 d .
C3 C 0.4992(9) 0.7021(6) -0.0751(4) 0.076(3) Uani 1 1 d .
H3 H 0.4612 0.7622 -0.0564 0.092 Uiso 1 1 calc R
C10 C 0.2128(5) 0.8696(4) 0.3634(4) 0.0306(15) Uani 1 1 d .
H10A H 0.2456 0.8998 0.4247 0.037 Uiso 1 1 calc R
H10B H 0.1944 0.7935 0.3420 0.037 Uiso 1 1 calc R
C15 C 0.4302(5) 1.0092(4) 0.3690(3) 0.0227(13) Uani 1 1 d .
C25 C -0.3535(6) 0.7402(4) 0.3244(3) 0.0278(15) Uani 1 1 d .
H25 H -0.4495 0.7438 0.3096 0.033 Uiso 1 1 calc R
C7 C 0.6780(6) 1.0187(5) 0.2018(4) 0.0438(18) Uani 1 1 d .
H7A H 0.6418 1.0544 0.1701 0.066 Uiso 1 1 calc R
H7B H 0.7111 0.9593 0.1639 0.066 Uiso 1 1 calc R
H7C H 0.7584 1.0662 0.2455 0.066 Uiso 1 1 calc R
C9 C 0.4168(6) 1.0777(4) 0.4603(3) 0.0312(16) Uani 1 1 d .
H9A H 0.3236 1.0516 0.4728 0.047 Uiso 1 1 calc R
H9B H 0.4235 1.1489 0.4670 0.047 Uiso 1 1 calc R
H9C H 0.4948 1.0759 0.4989 0.047 Uiso 1 1 calc R
C23 C -0.0731(6) 0.7362(4) 0.3687(4) 0.0381(16) Uani 1 1 d .
H23 H 0.0223 0.7332 0.3854 0.046 Uiso 1 1 calc R
C11 C 0.2317(6) 0.7449(5) 0.1855(4) 0.0440(19) Uani 1 1 d .
H11A H 0.2427 0.6981 0.2121 0.066 Uiso 1 1 calc R
H11B H 0.2508 0.7147 0.1279 0.066 Uiso 1 1 calc R
H11C H 0.1331 0.7555 0.1850 0.066 Uiso 1 1 calc R
S6 S 0.9658(8) 1.3840(6) 0.1076(4) 0.278(3) Uiso 1 1 d .
S5 S 1.0728(10) 1.0537(7) 0.1723(5) 0.241(4) Uiso 0.70 1 d P
S4 S 1.191(3) 1.065(2) 0.0924(16) 0.304(12) Uiso 0.30 1 d P
C28 C 1.2605(13) 1.1071(10) 0.1953(7) 0.139(5) Uiso 1 1 d .
H28A H 1.3643 1.1358 0.2040 0.208 Uiso 1 1 calc R
H28B H 1.2439 1.0492 0.2115 0.208 Uiso 1 1 calc R
H28C H 1.2135 1.1606 0.2297 0.208 Uiso 1 1 calc R
O2 O 0.856(2) 1.2880(15) 0.0371(11) 0.358(10) Uiso 1 1 d .
O1 O 1.0168(19) 1.1222(14) 0.1376(11) 0.335(9) Uiso 1 1 d .
C27 C 1.055(2) 0.9277(16) 0.0998(11) 0.252(10) Uiso 1 1 d .
H27A H 0.9908 0.8857 0.0463 0.378 Uiso 1 1 calc R
H27B H 0.9972 0.9506 0.1446 0.378 Uiso 1 1 calc R
H27C H 1.1173 0.8866 0.1119 0.378 Uiso 1 1 calc R
C30 C 0.902(2) 1.3830(17) 0.1973(12) 0.282(11) Uiso 1 1 d .
H30A H 0.9344 1.3300 0.2108 0.423 Uiso 1 1 calc R
H30B H 0.7960 1.3675 0.1873 0.423 Uiso 1 1 calc R
H30C H 0.9384 1.4507 0.2442 0.423 Uiso 1 1 calc R
C29 C 0.889(2) 1.4727(16) 0.1028(12) 0.270(11) Uiso 1 1 d .
H29A H 0.9124 1.4864 0.0546 0.405 Uiso 1 1 calc R
H29B H 0.9229 1.5360 0.1543 0.405 Uiso 1 1 calc R
H29C H 0.7840 1.4495 0.0966 0.405 Uiso 1 1 calc R
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'
I I -0.4742 1.8119 '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'
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
Cu2 I2 Cu1 60.28(3) . .
Cu2 I2 Cu2 68.97(3) . 2_886
Cu1 I2 Cu2 108.72(4) . 2_886
Cu1 I1 Cu2 61.13(3) . .
N3 Cu2 I1 109.30(14) . .
N3 Cu2 I2 106.39(13) . .
I1 Cu2 I2 119.75(4) . .
N3 Cu2 Cu1 128.06(13) . .
I1 Cu2 Cu1 59.22(4) . .
I2 Cu2 Cu1 60.53(3) . .
N3 Cu2 I2 99.35(13) . 2_886
I1 Cu2 I2 109.03(4) . 2_886
I2 Cu2 I2 111.03(3) . 2_886
Cu1 Cu2 I2 132.59(4) . 2_886
N3 Cu2 Cu2 113.01(14) . 2_886
I1 Cu2 Cu2 136.36(4) . 2_886
I2 Cu2 Cu2 56.81(4) . 2_886
Cu1 Cu2 Cu2 100.32(5) . 2_886
I2 Cu2 Cu2 54.22(3) 2_886 2_886
N6 Cu1 N2 106.42(19) 1_765 2_775
N6 Cu1 I1 106.53(13) 1_765 .
N2 Cu1 I1 112.57(15) 2_775 .
N6 Cu1 Cu2 127.25(13) 1_765 .
N2 Cu1 Cu2 126.17(15) 2_775 .
I1 Cu1 Cu2 59.65(3) . .
N6 Cu1 I2 109.69(14) 1_765 .
N2 Cu1 I2 102.19(16) 2_775 .
I1 Cu1 I2 118.84(4) . .
Cu2 Cu1 I2 59.19(4) . .
C4 S2 C6 101.7(3) . .
C4AA S3 C8 103.6(3) . .
C22 S1 C10 103.7(3) . .
C12 C6 S2 108.5(5) . .
C2 N2 C1 116.1(5) . .
C2 N2 Cu1 121.3(5) . 2_775
C1 N2 Cu1 122.0(4) . 2_775
C19 N3 C20 116.3(4) . .
C19 N3 Cu2 120.9(3) . .
C20 N3 Cu2 122.4(3) . .
C24 N6 C25 114.8(4) . .
C24 N6 Cu1 122.4(4) . 1_345
C25 N6 Cu1 122.2(3) . 1_345
C5 C4 C3 115.4(6) . .
C5 C4 S2 120.6(6) . .
C3 C4 S2 123.9(5) . .
C12 C17 C16 122.6(5) . .
C12 C17 C7 118.6(5) . .
C16 C17 C7 118.8(4) . .
C21 C4AA C18 117.8(5) . .
C21 C4AA S3 118.4(5) . .
C18 C4AA S3 123.8(4) . .
N6 C24 C23 124.1(6) . .
C13 C14 C15 121.4(5) . .
C13 C14 C10 120.4(4) . .
C15 C14 C10 118.2(4) . .
C14 C13 C12 119.8(4) . .
C14 C13 C11 119.8(5) . .
C12 C13 C11 120.4(5) . .
C4AA C21 C20 119.0(6) . .
N2 C1 C5 123.5(7) . .
N3 C20 C21 123.6(5) . .
C1 C5 C4 121.7(8) . .
N3 C19 C18 124.2(5) . .
N2 C2 C3 125.5(7) . .
C16 C8 S3 107.8(4) . .
C15 C16 C17 120.0(4) . .
C15 C16 C8 119.5(4) . .
C17 C16 C8 120.5(5) . .
C17 C12 C13 118.5(5) . .
C17 C12 C6 120.8(5) . .
C13 C12 C6 120.6(5) . .
C25 C26 C22 119.5(6) . .
C19 C18 C4AA 119.1(5) . .
C23 C22 C26 117.9(5) . .
C23 C22 S1 123.6(4) . .
C26 C22 S1 118.5(4) . .
C2 C3 C4 117.7(7) . .
C14 C10 S1 108.0(4) . .
C16 C15 C14 117.6(4) . .
C16 C15 C9 120.6(4) . .
C14 C15 C9 121.9(5) . .
N6 C25 C26 124.8(5) . .
C22 C23 C24 118.7(5) . .
O2 S6 C29 97.6(11) . .
O2 S6 C30 100.8(11) . .
C29 S6 C30 95.8(12) . .
O1 S5 S4 73.2(12) . .
C28 S4 S5 58.3(10) . .
C28 S4 O1 84.7(13) . .
S5 S4 O1 44.4(9) . .
C28 S4 C27 88.4(15) . .
S5 S4 C27 48.7(9) . .
O1 S4 C27 78.8(12) . .
S5 O1 S4 62.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I2 Cu2 2.6230(14) .
I2 Cu1 2.6589(14) .
I2 Cu2 2.7060(18) 2_886
I1 Cu1 2.6020(14) .
I1 Cu2 2.6137(13) .
Cu2 N3 2.035(4) .
Cu2 Cu1 2.6522(15) .
Cu2 I2 2.7060(18) 2_886
Cu2 Cu2 3.0179(19) 2_886
Cu1 N6 2.044(4) 1_765
Cu1 N2 2.048(4) 2_775
S2 C4 1.731(6) .
S2 C6 1.829(7) .
S3 C4AA 1.763(6) .
S3 C8 1.825(6) .
S1 C22 1.759(5) .
S1 C10 1.843(6) .
C6 C12 1.493(8) .
N2 C2 1.325(9) .
N2 C1 1.336(10) .
N2 Cu1 2.048(4) 2_775
N3 C19 1.340(6) .
N3 C20 1.341(7) .
N6 C24 1.340(7) .
N6 C25 1.341(8) .
N6 Cu1 2.044(4) 1_345
C4 C5 1.390(10) .
C4 C3 1.429(11) .
C17 C12 1.377(7) .
C17 C16 1.403(7) .
C17 C7 1.575(8) .
C4AA C21 1.385(8) .
C4AA C18 1.392(8) .
C24 C23 1.406(8) .
C14 C13 1.389(7) .
C14 C15 1.439(6) .
C14 C10 1.526(8) .
C13 C12 1.424(8) .
C13 C11 1.508(7) .
C21 C20 1.390(8) .
C1 C5 1.368(9) .
C19 C18 1.372(7) .
C2 C3 1.395(9) .
C8 C16 1.507(6) .
C16 C15 1.402(7) .
C26 C25 1.364(8) .
C26 C22 1.382(8) .
C22 C23 1.361(9) .
C15 C9 1.517(7) .
S6 O2 1.550(17) .
S6 C29 1.58(2) .
S6 C30 1.71(2) .
S5 O1 1.47(2) .
S5 S4 1.87(3) .
S4 C28 1.67(3) .
S4 O1 2.02(3) .
S4 C27 2.18(3) .
