#------------------------------------------------------------------------------
#$Date: 2019-11-24 01:01:32 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/36/1553679.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_1553679
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 H33 Cu2 I2 N5 S3'
_chemical_formula_sum            'C31 H33 Cu2 I2 N5 S3'
_chemical_formula_weight         952.68
_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                112.653(3)
_cell_angle_beta                 91.205(4)
_cell_angle_gamma                98.338(3)
_cell_formula_units_Z            2
_cell_length_a                   8.962(3)
_cell_length_b                   14.515(4)
_cell_length_c                   16.577(5)
_cell_measurement_reflns_used    9153
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      1.54
_cell_volume                     1962.0(10)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22983
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  0.6002
_exptl_absorpt_correction_T_min  0.5367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.949
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         9152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0774P)²+8.9022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                7052
_reflns_number_total             9152
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c7qm00152e2.cif
_cod_data_source_block           PCN-41(MeCN)
_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_cell_volume        1962.1(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1553679
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
I1 I 0.26375(4) 0.61880(3) 0.37572(3) 0.02307(11) Uani 1 1 d .
I2 I 0.62962(4) 0.43952(3) 0.39342(2) 0.02178(11) Uani 1 1 d .
Cu1 Cu 0.52139(8) 0.55939(5) 0.32592(4) 0.01987(16) Uani 1 1 d .
Cu2 Cu 0.36698(8) 0.49130(5) 0.42982(5) 0.02276(17) Uani 1 1 d .
S3 S 0.95149(16) 0.05472(12) -0.37556(12) 0.0303(4) Uani 1 1 d .
S2 S 0.17185(16) -0.10867(11) -0.37036(13) 0.0321(4) Uani 1 1 d .
S1 S 0.4464(2) 0.25889(14) -0.09379(11) 0.0409(4) Uani 1 1 d .
N3 N 1.3175(5) 0.3173(3) -0.3519(3) 0.0170(9) Uani 1 1 d .
N2 N -0.2045(5) -0.3668(3) -0.3981(3) 0.0217(10) Uani 1 1 d .
C21 C 0.0293(6) -0.2087(4) -0.3800(4) 0.0199(11) Uani 1 1 d .
C7 C 1.0886(6) 0.1551(4) -0.3711(4) 0.0218(12) Uani 1 1 d .
C16 C 0.5611(6) -0.0328(4) -0.3733(4) 0.0203(11) Uani 1 1 d .
N1 N 0.4959(6) 0.4679(4) 0.1960(3) 0.0274(11) Uani 1 1 d .
C12 C 0.6633(7) 0.1268(4) -0.2526(4) 0.0225(12) Uani 1 1 d .
C5 C 1.1818(6) 0.3053(4) -0.3936(4) 0.0217(11) Uani 1 1 d .
H17 H 1.1643 0.3531 -0.4157 0.026 Uiso 1 1 calc R
C23 C -0.0612(6) -0.3819(4) -0.4103(4) 0.0227(12) Uani 1 1 d .
H18 H -0.0403 -0.4469 -0.4238 0.027 Uiso 1 1 calc R
C8 C 1.2309(6) 0.1668(4) -0.3280(4) 0.0230(12) Uani 1 1 d .
H19 H 1.2513 0.1211 -0.3041 0.028 Uiso 1 1 calc R
C10 C 0.7697(6) 0.0881(5) -0.3977(4) 0.0237(12) Uani 1 1 d .
H20A H 0.7812 0.1600 -0.3846 0.028 Uiso 1 1 calc R
H20B H 0.7339 0.0514 -0.4591 0.028 Uiso 1 1 calc R
C9 C 1.3400(6) 0.2473(4) -0.3219(4) 0.0208(11) Uani 1 1 d .
H21 H 1.4350 0.2529 -0.2951 0.025 Uiso 1 1 calc R
C24 C -0.1183(7) -0.1917(4) -0.3654(5) 0.0300(14) Uani 1 1 d .
H22 H -0.1414 -0.1268 -0.3485 0.036 Uiso 1 1 calc R
C11 C 0.6590(6) 0.0605(4) -0.3408(4) 0.0191(11) Uani 1 1 d .
C22 C 0.0562(6) -0.3070(4) -0.4040(4) 0.0226(12) Uani 1 1 d .
H24 H 0.1528 -0.3219 -0.4157 0.027 Uiso 1 1 calc R
C15 C 0.4630(6) -0.0573(4) -0.3165(4) 0.0224(12) Uani 1 1 d .
C14 C 0.4673(7) 0.0074(5) -0.2289(4) 0.0275(13) Uani 1 1 d .
C20 C 0.3457(6) -0.1522(4) -0.3525(4) 0.0230(12) Uani 1 1 d .
H27A H 0.3339 -0.1843 -0.3108 0.028 Uiso 1 1 calc R
H27B H 0.3737 -0.2001 -0.4071 0.028 Uiso 1 1 calc R
C28 C 0.3979(8) 0.4221(5) 0.0480(4) 0.0349(15) Uani 1 1 d .
H28 H 0.3394 0.4371 0.0091 0.042 Uiso 1 1 calc R
C25 C -0.2305(7) -0.2729(5) -0.3765(5) 0.0284(13) Uani 1 1 d .
H29 H -0.3294 -0.2610 -0.3684 0.034 Uiso 1 1 calc R
C26 C 0.5742(8) 0.1688(5) -0.1010(4) 0.0339(15) Uani 1 1 d .
H30A H 0.6762 0.2045 -0.0789 0.041 Uiso 1 1 calc R
H30B H 0.5412 0.1300 -0.0664 0.041 Uiso 1 1 calc R
C29 C 0.4148(8) 0.4839(5) 0.1354(4) 0.0317(14) Uani 1 1 d .
H31 H 0.3670 0.5405 0.1537 0.038 Uiso 1 1 calc R
C6 C 1.0670(6) 0.2261(5) -0.4055(4) 0.0249(12) Uani 1 1 d .
H32 H 0.9758 0.2201 -0.4362 0.030 Uiso 1 1 calc R
C17 C 0.5637(7) -0.1055(5) -0.4669(4) 0.0270(13) Uani 1 1 d .
H36A H 0.5448 -0.0727 -0.5057 0.041 Uiso 1 1 calc R
H36B H 0.4869 -0.1637 -0.4794 0.041 Uiso 1 1 calc R
H36C H 0.6611 -0.1263 -0.4754 0.041 Uiso 1 1 calc R
C18 C 0.7702(8) 0.2264(4) -0.2198(4) 0.0324(14) Uani 1 1 d .
H38A H 0.8727 0.2141 -0.2202 0.049 Uiso 1 1 calc R
H38B H 0.7505 0.2670 -0.1611 0.049 Uiso 1 1 calc R
H38C H 0.7556 0.2614 -0.2573 0.049 Uiso 1 1 calc R
C27 C 0.4684(8) 0.3366(5) 0.0171(4) 0.0318(14) Uani 1 1 d .
C31 C 0.5556(9) 0.3190(5) 0.0783(4) 0.0407(17) Uani 1 1 d .
H40 H 0.6063 0.2638 0.0614 0.049 Uiso 1 1 calc R
C13 C 0.5703(7) 0.0996(4) -0.1965(4) 0.0272(13) Uani 1 1 d .
C19 C 0.3660(9) -0.0188(6) -0.1655(5) 0.048(2) Uani 1 1 d .
H48A H 0.2818 -0.0698 -0.1980 0.072 Uiso 1 1 calc R
H48B H 0.3295 0.0407 -0.1275 0.072 Uiso 1 1 calc R
H48C H 0.4230 -0.0438 -0.1310 0.072 Uiso 1 1 calc R
C30 C 0.5649(8) 0.3863(5) 0.1656(4) 0.0363(16) Uani 1 1 d .
H55 H 0.6235 0.3738 0.2060 0.044 Uiso 1 1 calc R
N5 N 0.9261(15) 0.3799(10) 0.0119(8) 0.118(5) Uani 1 1 d .
C3 C 0.9284(16) 0.4473(11) 0.0755(9) 0.097(4) Uani 1 1 d .
C4 C 0.9277(15) 0.5338(11) 0.1564(8) 0.107(5) Uani 1 1 d .
H6A H 0.9608 0.5948 0.1473 0.160 Uiso 1 1 calc R
H6B H 0.9949 0.5304 0.2006 0.160 Uiso 1 1 calc R
H6C H 0.8270 0.5339 0.1751 0.160 Uiso 1 1 calc R
C1 C 0.9884(15) 0.2647(9) 0.1656(8) 0.080(3) Uani 1 1 d .
C2 C 1.1463(13) 0.2957(10) 0.1693(8) 0.095(4) Uani 1 1 d .
H2A H 1.1706 0.3071 0.1175 0.142 Uiso 1 1 calc R
H2B H 1.1982 0.2438 0.1729 0.142 Uiso 1 1 calc R
H2C H 1.1773 0.3571 0.2201 0.142 Uiso 1 1 calc R
N4 N 0.8590(15) 0.2418(9) 0.1656(8) 0.113(4) Uani 1 1 d .
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'
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 I1 Cu1 60.13(2) . .
Cu2 I2 Cu1 59.72(2) . .
Cu2 I2 Cu2 74.64(3) . 2_666
Cu1 I2 Cu2 113.59(3) . 2_666
N3 Cu1 N1 111.7(2) 2_765 .
N3 Cu1 I1 109.05(13) 2_765 .
N1 Cu1 I1 109.45(15) . .
N3 Cu1 Cu2 131.56(13) 2_765 .
N1 Cu1 Cu2 116.39(15) . .
I1 Cu1 Cu2 59.79(3) . .
N3 Cu1 I2 107.66(13) 2_765 .
N1 Cu1 I2 100.69(15) . .
I1 Cu1 I2 118.08(3) . .
Cu2 Cu1 I2 58.45(3) . .
N2 Cu2 I2 110.67(14) 2 .
N2 Cu2 I1 108.27(14) 2 .
I2 Cu2 I1 121.75(3) . .
N2 Cu2 Cu1 129.06(14) 2 .
I2 Cu2 Cu1 61.83(3) . .
I1 Cu2 Cu1 60.08(3) . .
N2 Cu2 I2 98.87(14) 2 2_666
I2 Cu2 I2 105.36(3) . 2_666
I1 Cu2 I2 109.47(3) . 2_666
Cu1 Cu2 I2 132.07(3) . 2_666
C7 S3 C10 105.7(3) . .
C21 S2 C20 104.0(3) . .
C27 S1 C26 102.4(3) . .
C9 N3 C5 117.0(5) . .
C9 N3 Cu1 120.0(4) . 2_765
C5 N3 Cu1 122.9(4) . 2_765
C25 N2 C23 117.0(5) . .
C25 N2 Cu2 125.1(4) . 2
C23 N2 Cu2 117.4(4) . 2
C22 C21 C24 117.5(5) . .
C22 C21 S2 122.4(4) . .
C24 C21 S2 120.0(4) . .
C6 C7 C8 117.2(5) . .
C6 C7 S3 124.9(5) . .
C8 C7 S3 117.9(4) . .
C11 C16 C15 118.8(5) . .
C11 C16 C17 120.0(5) . .
C15 C16 C17 121.2(5) . .
C29 N1 C30 115.4(5) . .
C29 N1 Cu1 124.2(4) . .
C30 N1 Cu1 120.4(4) . .
C13 C12 C11 119.7(5) . .
C13 C12 C18 121.0(5) . .
C11 C12 C18 119.3(5) . .
N3 C5 C6 123.5(5) . .
N2 C23 C22 123.6(5) . .
C9 C8 C7 118.8(5) . .
C11 C10 S3 107.8(4) . .
N3 C9 C8 124.0(5) . .
C25 C24 C21 119.0(5) . .
C12 C11 C16 120.7(5) . .
C12 C11 C10 118.4(5) . .
C16 C11 C10 120.7(5) . .
C23 C22 C21 119.3(5) . .
C14 C15 C16 120.9(5) . .
C14 C15 C20 119.5(5) . .
C16 C15 C20 119.6(5) . .
C15 C14 C13 119.6(5) . .
C15 C14 C19 121.9(6) . .
C13 C14 C19 118.5(6) . .
C15 C20 S2 104.6(4) . .
C29 C28 C27 120.1(6) . .
N2 C25 C24 123.5(5) . .
C13 C26 S1 107.2(5) . .
N1 C29 C28 124.0(6) . .
C5 C6 C7 119.4(5) . .
C31 C27 C28 117.2(6) . .
C31 C27 S1 123.1(5) . .
C28 C27 S1 119.8(5) . .
C27 C31 C30 118.1(6) . .
C12 C13 C14 120.3(5) . .
C12 C13 C26 120.9(6) . .
C14 C13 C26 118.9(6) . .
N1 C30 C31 125.2(6) . .
N5 C3 C4 178.7(18) . .
N4 C1 C2 177.6(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2 2.6126(9) .
I1 Cu1 2.6204(10) .
I2 Cu2 2.5872(10) .
I2 Cu1 2.6765(9) .
I2 Cu2 2.7048(12) 2_666
Cu1 N3 2.026(4) 2_765
Cu1 N1 2.035(5) .
Cu1 Cu2 2.6218(11) .
Cu2 N2 2.034(5) 2
Cu2 I2 2.7048(12) 2_666
S3 C7 1.741(5) .
S3 C10 1.834(6) .
S2 C21 1.744(5) .
S2 C20 1.823(6) .
S1 C27 1.736(6) .
S1 C26 1.831(7) .
N3 C9 1.329(7) .
N3 C5 1.341(7) .
N3 Cu1 2.026(4) 2_765
N2 C25 1.326(7) .
N2 C23 1.341(7) .
N2 Cu2 2.034(5) 2
C21 C22 1.385(7) .
C21 C24 1.390(8) .
C7 C6 1.389(8) .
C7 C8 1.404(8) .
C16 C11 1.403(7) .
C16 C15 1.410(8) .
C16 C17 1.507(8) .
N1 C29 1.339(8) .
N1 C30 1.343(8) .
C12 C13 1.390(8) .
C12 C11 1.403(8) .
C12 C18 1.508(8) .
C5 C6 1.376(8) .
C23 C22 1.369(8) .
C8 C9 1.380(8) .
C10 C11 1.501(8) .
C24 C25 1.384(8) .
C15 C14 1.389(8) .
C15 C20 1.509(8) .
C14 C13 1.413(8) .
C14 C19 1.525(9) .
C28 C29 1.370(9) .
C28 C27 1.398(9) .
C26 C13 1.510(8) .
C27 C31 1.389(9) .
C31 C30 1.393(9) .
N5 C3 1.126(17) .
C3 C4 1.442(19) .
C1 N4 1.159(15) .
C1 C2 1.414(15) .
