#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:00:17 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241749.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_7241749
loop_
_publ_author_name
'Liu, Jian-Jun'
'Xia, Shu-Biao'
'Liu, Dan'
'Liu, Jiaming'
'Cheng, Fei-Xiang'
_publ_section_title
;
 Encapsulating organic guest cations in anionic MOFs that exhibit
 multi-responsive photochromism and photocontrolled luminescence
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              850
_journal_page_last               856
_journal_paper_doi               10.1039/D0CE01545H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C24 H8 Cd3 O16 S4, C11.40 H11 N1.40'
_chemical_formula_sum            'C35.4 H19 Cd3 N1.4 O16 S4'
_chemical_formula_weight         1185.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-18 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6427(8)
_cell_length_b                   20.2187(15)
_cell_length_c                   18.7795(14)
_cell_measurement_reflns_used    12073
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.01
_cell_volume                     4034.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_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  0.0317
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12064
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.289
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       block
_exptl_crystal_F_000             2309
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.193
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²+42.0774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3869
_reflns_number_total             4574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01545h2.cif
_cod_data_source_block           c2c_sq
_cod_depositor_comments
'Adding full bibliography for 7241749--7241750.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C35.40 H19 Cd3 N1.40 O16 S4'
_cod_database_code               7241749
_shelx_shelxl_version_number     2014/7
_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+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_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 0.82489(3) 0.15409(2) -0.00111(2) 0.01521(11) Uani 1 1 d . . . . .
Cd2 Cd 1.0000 0.0000 0.0000 0.01606(13) Uani 1 2 d S . P . .
S2 S 0.34315(12) 0.14144(7) 0.01201(8) 0.0209(3) Uani 1 1 d . . . . .
S1 S 0.82589(13) 0.03393(8) 0.25950(7) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.8336(3) 0.04924(19) 0.05240(19) 0.0196(8) Uani 1 1 d . . . . .
O5 O 0.6138(4) 0.1522(2) -0.0111(2) 0.0272(9) Uani 1 1 d . . . . .
O2 O 0.7746(4) 0.1204(2) 0.1336(2) 0.0274(9) Uani 1 1 d . . . . .
C2 C 0.8178(5) 0.0112(3) 0.1711(3) 0.0207(11) Uani 1 1 d . . . . .
C3 C 0.8220(5) -0.0560(3) 0.1628(3) 0.0230(12) Uani 1 1 d . . . . .
H3 H 0.8202 -0.0777 0.1178 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8344(5) -0.0471(3) 0.2857(3) 0.0247(12) Uani 1 1 d . . . . .
O6 O 0.6537(3) 0.2426(2) 0.0546(2) 0.0263(9) Uani 1 1 d . . . . .
C1 C 0.8074(5) 0.0644(3) 0.1163(3) 0.0205(11) Uani 1 1 d . . . . .
C12 C 0.0906(5) 0.1528(3) 0.0369(3) 0.0205(11) Uani 1 1 d . . . . .
C10 C 0.2606(5) 0.2297(3) 0.0958(3) 0.0201(11) Uani 1 1 d . . . . .
H10 H 0.2064 0.2549 0.1239 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2212(5) 0.1770(3) 0.0549(3) 0.0190(11) Uani 1 1 d . . . . .
C8 C 0.4465(5) 0.1995(3) 0.0475(3) 0.0188(11) Uani 1 1 d . . . . .
C7 C 0.5802(5) 0.1984(3) 0.0293(3) 0.0209(11) Uani 1 1 d . . . . .
C9 C 0.3901(5) 0.2429(3) 0.0920(3) 0.0218(11) Uani 1 1 d . . . . .
H9 H 0.4332 0.2776 0.1172 0.026 Uiso 1 1 calc R U . . .
O8 O 0.0013(3) 0.1836(2) 0.0639(2) 0.0223(8) Uani 1 1 d . . . . .
O7 O 0.0765(4) 0.1062(2) -0.0067(2) 0.0281(9) Uani 1 1 d . . . . .
C15 C 0.5000 -0.1052(5) 0.2500 0.0299(19) Uani 1 2 d S T P . .
C16 C 0.5000 -0.0322(5) 0.2500 0.036(2) Uani 1 2 d S T P . .
C17 C 0.5024(6) 0.0034(4) 0.1870(4) 0.0455(19) Uani 1 1 d . . . . .
H17 H 0.5036 -0.0179 0.1420 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5029(9) 0.0717(5) 0.1935(7) 0.096(5) Uani 1 1 d . . . . .
H18 H 0.5056 0.0970 0.1510 0.115 Uiso 1 1 calc R U . . .
N1 N 0.5000 -0.2415(4) 0.2500 0.0351(18) Uani 1 2 d S T P . .
C6 C 0.8503(5) -0.0609(3) 0.3642(3) 0.0275(13) Uani 1 1 d . . . . .
C13 C 0.4660(7) -0.2080(4) 0.1908(4) 0.0421(17) Uani 1 1 d . . . . .
H13 H 0.4413 -0.2319 0.1488 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4656(7) -0.1414(4) 0.1887(4) 0.0401(17) Uani 1 1 d . . . . .
H14 H 0.4419 -0.1191 0.1455 0.048 Uiso 1 1 calc R U . . .
O3 O 0.8780(4) -0.0113(2) 0.4018(2) 0.0331(10) Uani 1 1 d . . . . .
O4 O 0.8342(4) -0.1192(2) 0.3849(2) 0.0353(11) Uani 1 1 d . . . . .
C19 C 0.5000 -0.3148(5) 0.2500 0.049(3) Uani 1 2 d S T P . .
H19A H 0.5575 -0.3309 0.2887 0.074 Uiso 0.5 1 calc R U P . .
H19B H 0.5277 -0.3309 0.2042 0.074 Uiso 0.5 1 calc R U P . .
H19C H 0.4148 -0.3309 0.2571 0.074 Uiso 0.5 1 calc R U P . .
C4 C 0.8293(5) -0.0891(3) 0.2292(3) 0.0268(13) Uani 1 1 d . . . . .
H4 H 0.8305 -0.1359 0.2338 0.032 Uiso 1 1 calc R U . . .
N2 N 0.5000 0.1019(10) 0.2500 0.026(4) Uiso 0.4 2 d S . P . .
C20 C 0.5000 0.159(2) 0.2500 0.083(11) Uiso 0.4 2 d S . 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'
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
O5 Cd1 O4 90.67(16) . 6 ?
O5 Cd1 O8 147.87(15) . 1_655 ?
O4 Cd1 O8 120.95(15) 6 1_655 ?
O5 Cd1 O6 95.77(14) . 7_655 ?
O4 Cd1 O6 82.03(17) 6 7_655 ?
O8 Cd1 O6 84.18(14) 1_655 7_655 ?
O5 Cd1 O1 92.05(14) . . ?
O4 Cd1 O1 96.94(15) 6 . ?
O8 Cd1 O1 89.71(13) 1_655 . ?
O6 Cd1 O1 172.12(13) 7_655 . ?
O3 Cd2 O3 180.0(3) 6 2_755 ?
O3 Cd2 O1 83.18(15) 6 . ?
O3 Cd2 O1 96.82(15) 2_755 . ?
O3 Cd2 O1 96.82(15) 6 5_755 ?
O3 Cd2 O1 83.18(15) 2_755 5_755 ?
O1 Cd2 O1 180.0 . 5_755 ?
O3 Cd2 O7 92.93(16) 6 1_655 ?
O3 Cd2 O7 87.07(16) 2_755 1_655 ?
O1 Cd2 O7 84.41(14) . 1_655 ?
O1 Cd2 O7 95.59(14) 5_755 1_655 ?
O3 Cd2 O7 87.07(16) 6 5_655 ?
O3 Cd2 O7 92.93(16) 2_755 5_655 ?
O1 Cd2 O7 95.59(14) . 5_655 ?
O1 Cd2 O7 84.41(14) 5_755 5_655 ?
O7 Cd2 O7 180.0(3) 1_655 5_655 ?
C8 S2 C11 90.9(3) . . ?
C5 S1 C2 91.2(3) . . ?
C1 O1 Cd2 135.6(3) . . ?
C1 O1 Cd1 100.4(3) . . ?
Cd2 O1 Cd1 102.76(14) . . ?
C7 O5 Cd1 104.5(3) . . ?
C3 C2 C1 129.7(5) . . ?
C3 C2 S1 112.1(4) . . ?
C1 C2 S1 118.2(4) . . ?
C2 C3 C4 111.7(5) . . ?
C4 C5 C6 130.5(6) . . ?
C4 C5 S1 112.0(4) . . ?
C6 C5 S1 117.5(5) . . ?
C7 O6 Cd1 123.0(3) . 7_655 ?
O2 C1 O1 122.9(5) . . ?
O2 C1 C2 119.5(5) . . ?
O1 C1 C2 117.6(5) . . ?
O7 C12 O8 124.6(5) . . ?
O7 C12 C11 118.1(5) . . ?
O8 C12 C11 117.2(5) . . ?
C11 C10 C9 112.8(5) . . ?
C10 C11 C12 129.4(5) . . ?
C10 C11 S2 111.9(4) . . ?
C12 C11 S2 118.2(4) . . ?
C9 C8 C7 127.4(5) . . ?
C9 C8 S2 112.4(4) . . ?
C7 C8 S2 120.2(4) . . ?
O6 C7 O5 123.9(5) . . ?
O6 C7 C8 119.1(5) . . ?
O5 C7 C8 117.0(5) . . ?
C8 C9 C10 111.9(5) . . ?
C12 O8 Cd1 105.8(3) . 1_455 ?
C12 O7 Cd2 134.1(4) . 1_455 ?
C14 C15 C14 116.7(9) 2_655 . ?
C14 C15 C16 121.6(4) 2_655 . ?
C14 C15 C16 121.6(4) . . ?
C17 C16 C17 117.5(10) . 2_655 ?
C17 C16 C15 121.2(5) . . ?
C17 C16 C15 121.2(5) 2_655 . ?
C18 C17 C16 116.2(9) . . ?
N2 C18 C17 124.9(13) . . ?
C13 N1 C13 119.0(9) . 2_655 ?
C13 N1 C19 120.5(4) . . ?
C13 N1 C19 120.5(4) 2_655 . ?
O3 C6 O4 127.5(5) . . ?
O3 C6 C5 114.6(6) . . ?
O4 C6 C5 118.0(6) . . ?
N1 C13 C14 122.1(7) . . ?
C13 C14 C15 120.0(7) . . ?
C6 O3 Cd2 131.6(4) . 2_755 ?
C6 O4 Cd1 126.9(4) . 6_556 ?
C5 C4 C3 113.0(6) . . ?
C20 N2 C18 119.9(9) . . ?
C20 N2 C18 119.9(9) . 2_655 ?
C18 N2 C18 120.2(19) . 2_655 ?
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 O5 2.245(4) . ?
Cd1 O4 2.261(4) 6 ?
Cd1 O8 2.262(4) 1_655 ?
Cd1 O6 2.334(4) 7_655 ?
Cd1 O1 2.346(4) . ?
Cd2 O3 2.208(4) 6 ?
Cd2 O3 2.208(4) 2_755 ?
Cd2 O1 2.300(4) . ?
Cd2 O1 2.300(4) 5_755 ?
Cd2 O7 2.303(4) 1_655 ?
Cd2 O7 2.303(4) 5_655 ?
S2 C8 1.718(5) . ?
S2 C11 1.722(5) . ?
S1 C5 1.712(6) . ?
S1 C2 1.719(5) . ?
O1 C1 1.284(7) . ?
O5 C7 1.269(7) . ?
O2 C1 1.235(7) . ?
C2 C3 1.369(8) . ?
C2 C1 1.488(8) . ?
C3 C4 1.414(8) . ?
C5 C4 1.358(9) . ?
C5 C6 1.501(8) . ?
O6 C7 1.262(7) . ?
O6 Cd1 2.334(4) 7_655 ?
C12 O7 1.251(7) . ?
C12 O8 1.265(7) . ?
C12 C11 1.495(7) . ?
C10 C11 1.367(8) . ?
C10 C9 1.409(7) . ?
C8 C9 1.372(8) . ?
C8 C7 1.482(7) . ?
O8 Cd1 2.262(4) 1_455 ?
O7 Cd2 2.303(4) 1_455 ?
C15 C14 1.397(8) 2_655 ?
C15 C14 1.397(8) . ?
C15 C16 1.477(14) . ?
C16 C17 1.385(9) . ?
C16 C17 1.385(9) 2_655 ?
C17 C18 1.387(12) . ?
C18 N2 1.226(15) . ?
N1 C13 1.335(8) . ?
N1 C13 1.335(8) 2_655 ?
N1 C19 1.481(13) . ?
C6 O3 1.252(8) . ?
C6 O4 1.257(8) . ?
C13 C14 1.348(10) . ?
O3 Cd2 2.208(4) 2_755 ?
O4 Cd1 2.261(4) 6_556 ?
N2 C20 1.16(4) . ?
N2 C18 1.226(15) 2_655 ?
