#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/06/7120615.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_7120615
loop_
_publ_author_name
'Wang, Hailong'
'Bao, Zongbi'
'Wu, Hui'
'Lin, Rui-Biao'
'Zhou, Wei'
'Hu, Tong-Liang'
'Li, Bin'
'Zhao, John Cong-Gui'
'Chen, Banglin'
_publ_section_title
;
 Two solvent-induced porous hydrogen-bonded organic frameworks: solvent
 effects on structures and functionalities
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06187K
_journal_year                    2017
_chemical_formula_moiety         'C38 H32 N20, 4(C2 H6 O S)'
_chemical_formula_sum            'C46 H56 N20 O4 S4'
_chemical_formula_weight         1081.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-06 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.358(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.2654(9)
_cell_length_b                   22.1261(9)
_cell_length_c                   9.8254(3)
_cell_measurement_reflns_used    4593
_cell_measurement_temperature    100.00(16)
_cell_measurement_theta_max      73.2010
_cell_measurement_theta_min      3.9640
_cell_volume                     7183.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00(16)
_diffrn_detector_area_resol_mean 10.5148
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14846
_diffrn_reflns_theta_full        62.99
_diffrn_reflns_theta_max         62.99
_diffrn_reflns_theta_min         4.81
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  0.7099
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0819
_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)+(0.1342P)²+8.0094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2344
_reflns_number_gt                4254
_reflns_number_total             5758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc06187k2.cif
_cod_data_source_block           HOF-10
_cod_original_sg_symbol_Hall     ' -C 2yc  '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7120615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.28258(11) -0.12273(19) 0.5698(4) 0.0262(8) Uani 1 1 d . . .
C2 C 0.30551(11) -0.16300(19) 0.3920(4) 0.0255(8) Uani 1 1 d . . .
C3 C 0.34774(11) -0.10936(18) 0.5641(4) 0.0242(8) Uani 1 1 d . . .
C4 C 0.38785(10) -0.07959(17) 0.6212(4) 0.0209(8) Uani 1 1 d . . .
C5 C 0.42069(11) -0.09607(18) 0.5705(4) 0.0268(8) Uani 1 1 d . . .
H5 H 0.4180 -0.1275 0.5057 0.032 Uiso 1 1 calc R . .
C6 C 0.45759(11) -0.06575(17) 0.6165(4) 0.0228(8) Uani 1 1 d . . .
H6 H 0.4798 -0.0789 0.5869 0.027 Uiso 1 1 calc R . .
C7 C 0.46154(10) -0.01586(18) 0.7064(3) 0.0229(8) Uani 1 1 d . . .
C8 C 0.42833(10) -0.00023(17) 0.7591(3) 0.0221(8) Uani 1 1 d . . .
H8 H 0.4305 0.0319 0.8218 0.026 Uiso 1 1 calc R . .
C9 C 0.39248(11) -0.03266(18) 0.7175(4) 0.0244(8) Uani 1 1 d . . .
H9 H 0.3711 -0.0227 0.7550 0.029 Uiso 1 1 calc R . .
C10 C 0.5000 0.0191(2) 0.7500 0.0190(10) Uani 1 2 d S . .
C11 C 0.5000 0.0804(2) 0.7500 0.0226(11) Uani 1 2 d S . .
C12 C 0.53679(10) 0.11773(17) 0.8153(4) 0.0219(8) Uani 1 1 d . . .
C13 C 0.54840(11) 0.16395(19) 0.7367(4) 0.0278(9) Uani 1 1 d . . .
H13 H 0.5335 0.1705 0.6440 0.033 Uiso 1 1 calc R . .
C14 C 0.58139(12) 0.19982(19) 0.7936(4) 0.0288(9) Uani 1 1 d . . .
H14 H 0.5893 0.2290 0.7384 0.035 Uiso 1 1 calc R . .
C15 C 0.60340(11) 0.19220(18) 0.9372(4) 0.0249(8) Uani 1 1 d . . .
C16 C 0.59089(11) 0.14771(18) 1.0163(4) 0.0247(8) Uani 1 1 d . . .
H16 H 0.6046 0.1426 1.1108 0.030 Uiso 1 1 calc R . .
C17 C 0.55830(11) 0.11101(18) 0.9559(4) 0.0269(8) Uani 1 1 d . . .
H17 H 0.5506 0.0812 1.0104 0.032 Uiso 1 1 calc R . .
C18 C 0.63860(11) 0.23099(18) 0.9997(4) 0.0249(8) Uani 1 1 d . . .
C19 C 0.68791(11) 0.29452(19) 0.9715(4) 0.0278(9) Uani 1 1 d . . .
C20 C 0.68508(12) 0.26769(19) 1.1895(4) 0.0290(9) Uani 1 1 d . . .
C21 C 0.17613(15) 0.4157(3) 0.4960(5) 0.0562(14) Uani 1 1 d . . .
H21A H 0.1833 0.3781 0.4601 0.084 Uiso 1 1 calc R . .
H21B H 0.1516 0.4309 0.4336 0.084 Uiso 1 1 calc R . .
H21C H 0.1721 0.4093 0.5880 0.084 Uiso 1 1 calc R . .
C22 C 0.22149(14) 0.4592(2) 0.3337(4) 0.0392(10) Uani 1 1 d . . .
H22A H 0.2420 0.4865 0.3205 0.059 Uiso 1 1 calc R . .
H22B H 0.1964 0.4679 0.2654 0.059 Uiso 1 1 calc R . .
H22C H 0.2294 0.4184 0.3218 0.059 Uiso 1 1 calc R . .
N1 N 0.25240(10) -0.11354(17) 0.6283(3) 0.0324(8) Uani 1 1 d . . .
H1A H 0.2564 -0.0929 0.7049 0.039 Uiso 1 1 calc R . .
H1B H 0.2288 -0.1283 0.5897 0.039 Uiso 1 1 calc R . .
N2 N 0.29828(10) -0.19583(17) 0.2712(3) 0.0354(9) Uani 1 1 d . . .
H2A H 0.3175 -0.2024 0.2318 0.042 Uiso 1 1 calc R . .
H2B H 0.2745 -0.2100 0.2340 0.042 Uiso 1 1 calc R . .
N3 N 0.27357(10) -0.15441(16) 0.4467(3) 0.0288(8) Uani 1 1 d . . .
N4 N 0.34270(10) -0.14192(16) 0.4457(3) 0.0283(7) Uani 1 1 d . . .
N5 N 0.31929(9) -0.09910(15) 0.6327(3) 0.0255(7) Uani 1 1 d . . .
N6 N 0.70484(11) 0.32656(18) 0.8846(3) 0.0383(9) Uani 1 1 d . . .
H6A H 0.7258 0.3487 0.9192 0.046 Uiso 1 1 calc R . .
H6B H 0.6947 0.3248 0.7948 0.046 Uiso 1 1 calc R . .
N7 N 0.69965(11) 0.27127(17) 1.3309(3) 0.0360(8) Uani 1 1 d . . .
H7A H 0.7208 0.2928 1.3671 0.043 Uiso 1 1 calc R . .
H7B H 0.6878 0.2520 1.3849 0.043 Uiso 1 1 calc R . .
N8 N 0.70472(10) 0.29857(17) 1.1108(3) 0.0327(8) Uani 1 1 d . . .
N9 N 0.65118(10) 0.23345(16) 1.1404(3) 0.0295(8) Uani 1 1 d . . .
N10 N 0.65559(10) 0.25973(16) 0.9096(3) 0.0293(8) Uani 1 1 d . . .
O1 O 0.25183(8) 0.43976(13) 0.6043(3) 0.0320(6) Uani 1 1 d . . .
S2 S 0.37530(4) 0.64427(10) 0.48701(18) 0.0478(6) Uani 0.896(6) 1 d PD A 1
O2 O 0.33118(11) 0.64505(19) 0.4167(4) 0.0506(11) Uani 0.896(6) 1 d PD A 1
C23 C 0.3877(5) 0.7234(4) 0.5063(15) 0.077(4) Uani 0.896(6) 1 d PD A 1
H23A H 0.3733 0.7447 0.4230 0.115 Uiso 0.896(6) 1 calc PR A 1
H23B H 0.4163 0.7285 0.5197 0.115 Uiso 0.896(6) 1 calc PR A 1
H23C H 0.3801 0.7392 0.5867 0.115 Uiso 0.896(6) 1 calc PR A 1
C24 C 0.39924(19) 0.6282(3) 0.3469(6) 0.0530(15) Uani 0.896(6) 1 d PD A 1
H24A H 0.3946 0.5867 0.3186 0.080 Uiso 0.896(6) 1 calc PR A 1
H24B H 0.4278 0.6354 0.3803 0.080 Uiso 0.896(6) 1 calc PR A 1
H24C H 0.3880 0.6540 0.2676 0.080 Uiso 0.896(6) 1 calc PR A 1
S2A S 0.3766(4) 0.6763(7) 0.4228(15) 0.046(5) Uani 0.104(6) 1 d PD A 2
O2A O 0.3930(18) 0.7169(17) 0.544(4) 0.055(18) Uani 0.104(6) 1 d PD A 2
C23A C 0.3775(13) 0.6014(11) 0.490(5) 0.044(11) Uani 0.104(6) 1 d PD A 2
H23D H 0.4048 0.5907 0.5378 0.066 Uiso 0.104(6) 1 calc PR A 2
H23E H 0.3673 0.5739 0.4131 0.066 Uiso 0.104(6) 1 calc PR A 2
H23F H 0.3609 0.5994 0.5545 0.066 Uiso 0.104(6) 1 calc PR A 2
C24A C 0.4187(14) 0.661(2) 0.350(6) 0.075(19) Uani 0.104(6) 1 d PD A 2
H24D H 0.4391 0.6918 0.3822 0.113 Uiso 0.104(6) 1 calc PR A 2
H24E H 0.4096 0.6623 0.2490 0.113 Uiso 0.104(6) 1 calc PR A 2
H24F H 0.4298 0.6224 0.3807 0.113 Uiso 0.104(6) 1 calc PR A 2
S1 S 0.21529(3) 0.46844(5) 0.50779(10) 0.0346(3) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 C1 N5 118.8(3) . .
N1 C1 N3 116.4(3) . .
N5 C1 N3 124.8(3) . .
N4 C2 N3 125.7(3) . .
N4 C2 N2 118.0(3) . .
N3 C2 N2 116.3(3) . .
N4 C3 N5 125.6(3) . .
N4 C3 C4 117.2(3) . .
N5 C3 C4 117.1(3) . .
C9 C4 C5 118.8(3) . .
C9 C4 C3 121.0(3) . .
C5 C4 C3 120.0(3) . .
C4 C5 C6 120.4(4) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C7 120.8(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C6 C7 C8 118.2(3) . .
C6 C7 C10 121.5(3) . .
C8 C7 C10 120.3(3) . .
C9 C8 C7 120.1(3) . .
C9 C8 H8 120.0 . .
C7 C8 H8 119.9 . .
C4 C9 C8 121.4(3) . .
C4 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C11 C10 C7 121.3(2) . .
C11 C10 C7 121.3(2) . 2_656
C7 C10 C7 117.4(4) . 2_656
C10 C11 C12 123.4(2) . 2_656
C10 C11 C12 123.4(2) . .
C12 C11 C12 113.2(4) 2_656 .
C17 C12 C13 118.2(3) . .
C17 C12 C11 122.0(3) . .
C13 C12 C11 119.7(3) . .
C14 C13 C12 121.4(3) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C15 119.9(4) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 118.5(3) . .
C16 C15 C18 121.2(3) . .
C14 C15 C18 120.3(3) . .
C17 C16 C15 120.7(3) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C12 121.3(4) . .
C16 C17 H17 119.4 . .
C12 C17 H17 119.4 . .
N9 C18 N10 125.9(3) . .
N9 C18 C15 117.3(3) . .
N10 C18 C15 116.8(3) . .
N8 C19 N6 118.0(3) . .
N8 C19 N10 125.2(4) . .
N6 C19 N10 116.8(3) . .
N8 C20 N7 117.3(3) . .
N8 C20 N9 126.2(3) . .
N7 C20 N9 116.5(3) . .
S1 C21 H21A 109.5 . .
S1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
S1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
S1 C22 H22A 109.5 . .
S1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
S1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C1 N1 H1A 120.0 . .
C1 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C2 N2 H2A 120.0 . .
C2 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C2 N3 C1 114.1(3) . .
C2 N4 C3 115.1(3) . .
C3 N5 C1 114.6(3) . .
C19 N6 H6A 120.0 . .
C19 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C20 N7 H7A 120.0 . .
C20 N7 H7B 120.0 . .
H7A N7 H7B 120.0 . .
C20 N8 C19 114.2(3) . .
C18 N9 C20 113.6(3) . .
C18 N10 C19 114.8(3) . .
O2 S2 C23 102.8(5) . .
O2 S2 C24 105.0(3) . .
C23 S2 C24 97.4(5) . .
O2A S2A C23A 107.5(13) . .
O2A S2A C24A 104.9(13) . .
C23A S2A C24A 92.3(10) . .
S2A C23A H23D 109.5 . .
S2A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
S2A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
S2A C24A H24D 109.5 . .
S2A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
S2A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
O1 S1 C21 104.8(2) . .
O1 S1 C22 105.40(19) . .
C21 S1 C22 98.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.325(5) .
C1 N5 1.351(5) .
C1 N3 1.361(5) .
C2 N4 1.328(5) .
C2 N3 1.354(5) .
C2 N2 1.357(5) .
C3 N4 1.340(5) .
C3 N5 1.343(5) .
C3 C4 1.493(5) .
C4 C9 1.385(5) .
C4 C5 1.394(5) .
C5 C6 1.396(5) .
C5 H5 0.9300 .
C6 C7 1.398(5) .
C6 H6 0.9300 .
C7 C8 1.412(5) .
C7 C10 1.490(4) .
C8 C9 1.387(5) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.355(8) .
C10 C7 1.490(4) 2_656
C11 C12 1.502(5) 2_656
C11 C12 1.502(5) .
C12 C17 1.391(5) .
C12 C13 1.401(5) .
C13 C14 1.373(6) .
C13 H13 0.9300 .
C14 C15 1.423(5) .
C14 H14 0.9300 .
C15 C16 1.390(5) .
C15 C18 1.475(5) .
C16 C17 1.381(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 N9 1.336(5) .
C18 N10 1.342(5) .
C19 N8 1.340(5) .
C19 N6 1.353(5) .
C19 N10 1.354(5) .
C20 N8 1.339(5) .
C20 N7 1.349(5) .
C20 N9 1.363(5) .
C21 S1 1.759(6) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 S1 1.790(4) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N7 H7A 0.8600 .
N7 H7B 0.8600 .
O1 S1 1.497(3) .
S2 O2 1.487(4) .
S2 C23 1.800(8) .
S2 C24 1.815(5) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
S2A O2A 1.481(10) .
S2A C23A 1.779(10) .
S2A C24A 1.800(10) .
C23A H23D 0.9600 .
C23A H23E 0.9600 .
C23A H23F 0.9600 .
C24A H24D 0.9600 .
C24A H24E 0.9600 .
C24A H24F 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7A N3 0.86 2.12 2.981(5) 177.1 3_556
N6 H6B O2 0.86 2.14 2.958(5) 159.2 5_666
N6 H6A O1 0.86 2.19 2.899(5) 139.5 2_656
N1 H1A O1 0.86 2.10 2.919(4) 159.7 4_546
N1 H1B O2 0.86 2.07 2.866(5) 152.7 7_556
N2 H2A N10 0.86 2.25 3.023(5) 149.4 5_656
N2 H2B N8 0.86 2.38 3.178(5) 153.8 3_444
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188018
