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#$Date: 2023-05-05 05:43:19 +0300 (Fri, 05 May 2023) $
#$Revision: 283351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711870.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_7711870
loop_
_publ_author_name
'Cao, Xiao-Qin'
'Wu, Wei-Peng'
'Li, Qiang'
'Zheng, Teng-Fei'
'Chen, Yong-Qiang'
'Chen, Jing-Lin'
'Liu, Sui-Jun'
'Wen, He-Rui'
_publ_section_title
;
 Selective recognition of Hg²⁺ ions in aqueous solution by a
 CdII-based metal-organic framework with good stability and
 vacant coordination sites.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              652
_journal_page_last               658
_journal_paper_doi               10.1039/d2dt03386k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C18 H8 Cd N6 O6 S2'
_chemical_formula_weight         580.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-08-22 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                105.4870(10)
_cell_angle_beta                 97.6220(10)
_cell_angle_gamma                99.9180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1318(3)
_cell_length_b                   10.4983(3)
_cell_length_c                   10.9116(3)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.471
_cell_measurement_theta_min      3.220
_cell_volume                     1082.09(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13525
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.220
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.251
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.419
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0357
_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)+(0.0540P)²+4.3043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3533
_reflns_number_total             3779
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03386k2.cif
_cod_data_source_block           1_a
_cod_depositor_comments          'Adding full bibliography for 7711870.cif.'
_cod_database_code               7711870
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_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_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
Cd1 Cd 0.12662(3) 0.62257(3) -0.05242(3) 0.02335(13) Uani 1 1 d . . . . .
O1 O 0.1131(4) 0.8313(4) -0.0590(4) 0.0454(9) Uani 1 1 d . . . . .
C1 C 0.9625(5) 0.4110(5) 0.6530(5) 0.0384(11) Uani 1 1 d . . . . .
H1 H 1.005213 0.339959 0.655968 0.046 Uiso 1 1 calc R U . . .
N1 N 0.9946(4) 0.5355(4) 0.7435(4) 0.0327(9) Uani 1 1 d . . . . .
S1 S 0.54862(15) 0.80034(17) 0.74757(12) 0.0501(4) Uani 1 1 d . . . . .
S2 S 0.13370(11) 1.10704(11) -0.06646(12) 0.0314(3) Uani 1 1 d . . . . .
O2 O 0.3063(4) 0.7977(4) -0.1150(5) 0.0568(12) Uani 1 1 d . . . . .
C2 C 0.9106(5) 0.6053(5) 0.7049(5) 0.0339(11) Uani 1 1 d . . . . .
N2 N 0.8259(4) 0.5307(4) 0.5925(4) 0.0305(8) Uani 1 1 d . . . . .
O4 O 0.2716(3) 1.4701(3) -0.0881(3) 0.0336(7) Uani 1 1 d . . . . .
C4 C 0.7217(4) 0.5740(5) 0.5233(4) 0.0301(10) Uani 1 1 d . . . . .
N4 N 0.2522(4) 0.6977(4) 0.1549(4) 0.0320(9) Uani 1 1 d . . . . .
N3 N 0.4138(4) 0.7078(4) 0.3147(4) 0.0310(8) Uani 1 1 d . . . . .
O3 O 0.0792(3) 1.3860(3) -0.0377(4) 0.0359(8) Uani 1 1 d . . . . .
C3 C 0.8593(5) 0.4067(5) 0.5584(5) 0.0382(11) Uani 1 1 d . . . . .
H3 H 0.819243 0.334166 0.485248 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6472(5) 0.6620(5) 0.5919(4) 0.0307(10) Uani 1 1 d . . . . .
N5 N 0.6597(4) 0.7089(5) 0.7210(4) 0.0403(10) Uani 1 1 d . . . . .
C6 C 0.6907(5) 0.5316(5) 0.3912(4) 0.0338(11) Uani 1 1 d . . . . .
H6 H 0.737341 0.472015 0.345133 0.041 Uiso 1 1 calc R U . . .
N6 N 0.4806(4) 0.7893(5) 0.6019(4) 0.0422(11) Uani 1 1 d . . . . .
C9 C 0.5166(4) 0.6639(5) 0.3853(4) 0.0306(10) Uani 1 1 d . . . . .
C8 C 0.5450(5) 0.7081(5) 0.5230(5) 0.0324(10) Uani 1 1 d . . . . .
C7 C 0.5882(5) 0.5772(5) 0.3232(4) 0.0334(11) Uani 1 1 d . . . . .
H7 H 0.569586 0.546690 0.233188 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3885(6) 0.8349(6) 0.3346(6) 0.0499(15) Uani 1 1 d . . . . .
H10 H 0.431254 0.911571 0.402847 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3287(5) 0.6278(5) 0.2041(4) 0.0306(10) Uani 1 1 d . . . . .
C12 C 0.2895(6) 0.8269(5) 0.2361(5) 0.0460(13) Uani 1 1 d . . . . .
H12 H 0.252041 0.898869 0.224892 0.055 Uiso 1 1 calc R U . . .
C13 C 0.2256(5) 0.8712(5) -0.0870(5) 0.0312(10) Uani 1 1 d . . . . .
C14 C 0.2594(5) 1.0163(4) -0.0824(4) 0.0285(10) Uani 1 1 d . . . . .
C15 C 0.3799(5) 1.0943(5) -0.0860(5) 0.0338(11) Uani 1 1 d . . . . .
H15 H 0.459708 1.062784 -0.092694 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3702(5) 1.2287(5) -0.0784(5) 0.0327(10) Uani 1 1 d . . . . .
H16 H 0.443220 1.295536 -0.078889 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2422(5) 1.2497(4) -0.0702(4) 0.0264(9) Uani 1 1 d . . . . .
C18 C 0.1941(5) 1.3757(4) -0.0650(4) 0.0256(9) Uani 1 1 d . . . . .
O1W O 0.9511(14) 0.8863(13) 0.5781(13) 0.203(5) Uani 1 1 d . U . . .
O2W O 0.0919(17) 0.999(2) -0.4617(18) 0.287(8) Uani 1 1 d . U . . .
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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_publ_flag
O1 Cd1 N1 89.38(15) . 1_454 ?
O1 Cd1 N4 93.61(15) . . ?
N1 Cd1 N4 176.37(14) 1_454 . ?
O1 Cd1 O4 140.82(12) . 1_545 ?
N1 Cd1 O4 94.83(13) 1_454 1_545 ?
N4 Cd1 O4 84.16(13) . 1_545 ?
O1 Cd1 O3 87.64(12) . 2_575 ?
N1 Cd1 O3 89.20(13) 1_454 2_575 ?
N4 Cd1 O3 88.85(13) . 2_575 ?
O4 Cd1 O3 131.26(11) 1_545 2_575 ?
O1 Cd1 O3 165.16(12) . 1_545 ?
N1 Cd1 O3 86.44(13) 1_454 1_545 ?
N4 Cd1 O3 90.16(13) . 1_545 ?
O4 Cd1 O3 53.86(11) 1_545 1_545 ?
O3 Cd1 O3 78.08(12) 2_575 1_545 ?
O1 Cd1 O2 52.29(12) . . ?
N1 Cd1 O2 95.11(15) 1_454 . ?
N4 Cd1 O2 88.37(15) . . ?
O4 Cd1 O2 88.53(11) 1_545 . ?
O3 Cd1 O2 139.52(11) 2_575 . ?
O3 Cd1 O2 142.29(11) 1_545 . ?
C13 O1 Cd1 101.4(3) . . ?
C3 C1 N1 109.8(5) . . ?
C3 C1 H1 125.1 . . ?
N1 C1 H1 125.1 . . ?
C2 N1 C1 106.1(4) . . ?
C2 N1 Cd1 118.7(3) . 1_656 ?
C1 N1 Cd1 134.1(3) . 1_656 ?
N5 S1 N6 101.1(2) . . ?
C17 S2 C14 91.5(2) . . ?
C13 O2 Cd1 82.6(3) . . ?
N1 C2 N2 110.9(4) . . ?
C2 N2 C3 107.2(4) . . ?
C2 N2 C4 126.0(4) . . ?
C3 N2 C4 126.8(4) . . ?
C18 O4 Cd1 95.5(3) . 1_565 ?
C6 C4 C5 118.7(4) . . ?
C6 C4 N2 121.4(4) . . ?
C5 C4 N2 119.9(4) . . ?
C11 N4 C12 106.2(4) . . ?
C11 N4 Cd1 123.9(3) . . ?
C12 N4 Cd1 128.1(3) . . ?
C11 N3 C10 106.9(4) . . ?
C11 N3 C9 124.0(4) . . ?
C10 N3 C9 128.9(4) . . ?
C18 O3 Cd1 166.0(3) . 2_575 ?
C18 O3 Cd1 88.4(3) . 1_565 ?
Cd1 O3 Cd1 101.92(12) 2_575 1_565 ?
C1 C3 N2 106.0(4) . . ?
C1 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
N5 C5 C4 126.9(4) . . ?
N5 C5 C8 113.1(4) . . ?
C4 C5 C8 120.0(4) . . ?
C5 N5 S1 106.7(3) . . ?
C4 C6 C7 120.9(4) . . ?
C4 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 N6 S1 105.9(3) . . ?
C7 C9 C8 118.2(4) . . ?
C7 C9 N3 121.1(4) . . ?
C8 C9 N3 120.7(4) . . ?
N6 C8 C9 126.9(4) . . ?
N6 C8 C5 113.2(4) . . ?
C9 C8 C5 119.9(4) . . ?
C9 C7 C6 122.1(4) . . ?
C9 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C12 C10 N3 106.4(5) . . ?
C12 C10 H10 126.8 . . ?
N3 C10 H10 126.8 . . ?
N4 C11 N3 110.6(4) . . ?
C10 C12 N4 109.9(5) . . ?
C10 C12 H12 125.0 . . ?
N4 C12 H12 125.0 . . ?
O2 C13 O1 123.3(4) . . ?
O2 C13 C14 120.7(4) . . ?
O1 C13 C14 115.9(4) . . ?
C15 C14 C13 129.8(4) . . ?
C15 C14 S2 111.7(3) . . ?
C13 C14 S2 118.5(3) . . ?
C14 C15 C16 112.4(4) . . ?
C14 C15 H15 123.8 . . ?
C16 C15 H15 123.8 . . ?
C17 C16 C15 112.7(4) . . ?
C17 C16 H16 123.6 . . ?
C15 C16 H16 123.6 . . ?
C16 C17 C18 127.5(4) . . ?
C16 C17 S2 111.6(3) . . ?
C18 C17 S2 121.0(3) . . ?
O3 C18 O4 122.2(4) . . ?
O3 C18 C17 119.9(4) . . ?
O4 C18 C17 118.0(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.239(3) . ?
Cd1 N1 2.299(4) 1_454 ?
Cd1 N4 2.301(4) . ?
Cd1 O4 2.345(3) 1_545 ?
Cd1 O3 2.418(3) 2_575 ?
Cd1 O3 2.499(3) 1_545 ?
Cd1 O2 2.647(4) . ?
O1 C13 1.250(6) . ?
C1 C3 1.354(7) . ?
C1 N1 1.367(7) . ?
C1 H1 0.9300 . ?
N1 C2 1.313(6) . ?
S1 N5 1.607(5) . ?
S1 N6 1.612(4) . ?
S2 C17 1.712(4) . ?
S2 C14 1.717(4) . ?
O2 C13 1.231(6) . ?
C2 N2 1.353(6) . ?
N2 C3 1.369(7) . ?
N2 C4 1.424(6) . ?
O4 C18 1.256(6) . ?
C4 C6 1.365(6) . ?
C4 C5 1.416(7) . ?
N4 C11 1.313(6) . ?
N4 C12 1.364(7) . ?
N3 C11 1.356(6) . ?
N3 C10 1.368(7) . ?
N3 C9 1.425(6) . ?
O3 C18 1.255(6) . ?
C3 H3 0.9300 . ?
C5 N5 1.343(6) . ?
C5 C8 1.426(7) . ?
C6 C7 1.419(7) . ?
C6 H6 0.9300 . ?
N6 C8 1.357(6) . ?
C9 C7 1.358(7) . ?
C9 C8 1.423(6) . ?
C7 H7 0.9300 . ?
C10 C12 1.344(8) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.489(6) . ?
C14 C15 1.359(7) . ?
C15 C16 1.411(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.476(6) . ?
