#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:50:58 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270425 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/35/7243538.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_7243538
loop_
_publ_author_name
'Fu, Miao-Miao'
'Liu, Ce'
'Dong, Gui-Ying'
_publ_section_title
;
 Two Cd(ii)-based metal--organic frameworks for the highly effective
 detection of Fe3+ ions and levofloxacin in aqueous media
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7397
_journal_page_last               7405
_journal_paper_doi               10.1039/D1CE01128F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C15 H13 Cd N2 O5 S'
_chemical_formula_sum            'C15 H13 Cd N2 O5 S'
_chemical_formula_weight         445.73
_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   mixed
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc26l3c9
_audit_creation_date             2020-10-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-09 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                111.317(3)
_cell_angle_beta                 96.567(3)
_cell_angle_gamma                105.524(4)
_cell_formula_units_Z            2
_cell_length_a                   6.2638(3)
_cell_length_b                   10.7726(4)
_cell_length_c                   12.3880(4)
_cell_measurement_reflns_used    8710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4010
_cell_measurement_theta_min      2.2070
_cell_volume                     729.15(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16486
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.171
_exptl_absorpt_coefficient_mu    1.672
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0208
_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)+(0.0291P)²+0.4866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2733
_reflns_number_total             2856
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01128f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7243538--7243539.cif.'
_cod_original_cell_volume        729.15(5)
_cod_database_code               7243538
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O5(H5A)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C12(H12), C3(H3), C13(H13), C5(H5), C4(H4), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.58006(3) 1.03331(2) 0.86666(2) 0.01785(7) Uani 1 1 d . . . . .
S1 S 0.59352(10) 0.51427(6) 0.82555(5) 0.02134(13) Uani 1 1 d . . . . .
O4 O 0.3286(3) 0.15856(17) 0.85526(15) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.4038(3) 0.85187(17) 0.92155(15) 0.0245(4) Uani 1 1 d . . . . .
O5 O 0.9537(3) 1.1463(2) 0.94379(18) 0.0326(4) Uani 1 1 d . . . . .
H5A H 0.999806 1.149188 1.016991 0.049 Uiso 1 1 d GR . . . .
O1 O 0.7084(3) 0.81433(19) 0.85795(17) 0.0314(4) Uani 1 1 d . . . . .
O3 O 0.6205(3) 0.2336(2) 0.7836(2) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.4503(3) 0.8894(2) 0.67196(17) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.4175(3) 0.7906(2) 0.47738(18) 0.0246(4) Uani 1 1 d . . . . .
H2 H 0.453568 0.772247 0.409699 0.029 Uiso 1 1 calc R . . . .
C15 C 0.4515(4) 0.2483(2) 0.8242(2) 0.0204(5) Uani 1 1 d . . . . .
C14 C 0.3965(4) 0.3794(2) 0.8413(2) 0.0188(5) Uani 1 1 d . . . . .
C12 C 0.2406(4) 0.5587(2) 0.8959(2) 0.0210(5) Uani 1 1 d . . . . .
H12 H 0.134473 0.601861 0.921436 0.025 Uiso 1 1 calc R . . . .
C2 C 0.2307(4) 0.7895(2) 0.6183(2) 0.0202(5) Uani 1 1 d . . . . .
C3 C 0.0479(4) 0.7528(3) 0.6676(2) 0.0272(5) Uani 1 1 d . . . . .
H3 H 0.060208 0.793370 0.749395 0.033 Uiso 1 1 calc R . . . .
C13 C 0.2177(4) 0.4186(2) 0.8783(2) 0.0216(5) Uani 1 1 d . . . . .
H13 H 0.094107 0.358981 0.890436 0.026 Uiso 1 1 calc R . . . .
C1 C 0.5545(4) 0.8865(2) 0.5845(2) 0.0201(5) Uani 1 1 d . . . . .
C10 C 0.5243(4) 0.7725(2) 0.8843(2) 0.0213(5) Uani 1 1 d . . . . .
C11 C 0.4366(4) 0.6243(2) 0.87136(19) 0.0193(5) Uani 1 1 d . . . . .
C7 C 0.2097(4) 0.7272(3) 0.4955(2) 0.0236(5) Uani 1 1 d . . . . .
C8 C 0.7921(4) 0.9784(3) 0.6018(2) 0.0230(5) Uani 1 1 d . . . . .
H8A H 0.893879 0.962705 0.656798 0.028 Uiso 1 1 calc R . . . .
H8B H 0.800481 1.076458 0.638533 0.028 Uiso 1 1 calc R . . . .
C9 C 0.8765(4) 0.9539(3) 0.4876(2) 0.0229(5) Uani 1 1 d . . . . .
H9A H 0.863482 0.855198 0.448609 0.028 Uiso 1 1 calc R . . . .
H9B H 0.780931 0.974580 0.433757 0.028 Uiso 1 1 calc R . . . .
C5 C -0.1709(5) 0.5901(3) 0.4675(3) 0.0358(6) Uani 1 1 d . . . . .
H5 H -0.308490 0.522650 0.418340 0.043 Uiso 1 1 calc R . . . .
C4 C -0.1526(4) 0.6534(3) 0.5899(3) 0.0331(6) Uani 1 1 d . . . . .
H4 H -0.278833 0.627961 0.619936 0.040 Uiso 1 1 calc R . . . .
C6 C 0.0090(5) 0.6248(3) 0.4174(2) 0.0320(6) Uani 1 1 d . . . . .
H6 H -0.003050 0.582098 0.335848 0.038 Uiso 1 1 calc R . . . .
H5B H 1.050(7) 1.141(4) 0.910(3) 0.056(12) Uiso 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'
Cd Cd -0.8075 1.2024 '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
_geom_angle_publ_flag
O4 Cd1 O2 81.22(6) 1_565 2_677 ?
O2 Cd1 O4 108.49(6) . 1_565 ?
O2 Cd1 O2 74.19(6) . 2_677 ?
O5 Cd1 O4 120.97(7) . 1_565 ?
O5 Cd1 O2 77.94(7) . 2_677 ?
O5 Cd1 O2 117.45(7) . . ?
O5 Cd1 N1 120.14(7) . . ?
N1 Cd1 O4 91.89(6) . 1_565 ?
N1 Cd1 O2 161.32(7) . 2_677 ?
N1 Cd1 O2 91.83(7) . . ?
C11 S1 C14 91.38(11) . . ?
C15 O4 Cd1 98.77(14) . 1_545 ?
Cd1 O2 Cd1 105.81(6) . 2_677 ?
C10 O2 Cd1 121.07(14) . 2_677 ?
C10 O2 Cd1 98.31(14) . . ?
Cd1 O5 H5A 112.7 . . ?
Cd1 O5 H5B 127(3) . . ?
H5A O5 H5B 109.0 . . ?
C2 N1 Cd1 125.39(15) . . ?
C1 N1 Cd1 128.21(16) . . ?
C1 N1 C2 106.27(19) . . ?
C1 N2 H2 125.9 . . ?
C1 N2 C7 108.2(2) . . ?
C7 N2 H2 125.9 . . ?
O4 C15 C14 118.6(2) . . ?
O3 C15 O4 122.9(2) . . ?
O3 C15 C14 118.5(2) . . ?
C15 C14 S1 117.93(17) . . ?
C13 C14 S1 111.48(17) . . ?
C13 C14 C15 130.3(2) . . ?
C13 C12 H12 123.7 . . ?
C11 C12 H12 123.7 . . ?
C11 C12 C13 112.5(2) . . ?
C3 C2 N1 130.7(2) . . ?
C3 C2 C7 120.8(2) . . ?
C7 C2 N1 108.5(2) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.0(2) . . ?
C4 C3 H3 121.5 . . ?
C14 C13 C12 112.8(2) . . ?
C14 C13 H13 123.6 . . ?
C12 C13 H13 123.6 . . ?
N1 C1 N2 111.4(2) . . ?
N1 C1 C8 124.2(2) . . ?
N2 C1 C8 124.3(2) . . ?
O2 C10 C11 117.8(2) . . ?
O1 C10 O2 122.9(2) . . ?
O1 C10 C11 119.3(2) . . ?
C12 C11 S1 111.75(17) . . ?
C12 C11 C10 128.3(2) . . ?
C10 C11 S1 119.95(18) . . ?
N2 C7 C2 105.5(2) . . ?
N2 C7 C6 132.4(2) . . ?
C6 C7 C2 122.1(2) . . ?
C1 C8 H8A 108.6 . . ?
C1 C8 H8B 108.6 . . ?
C1 C8 C9 114.5(2) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C9 C9 C8 111.7(3) 2_776 . ?
C9 C9 H9A 109.3 2_776 . ?
C9 C9 H9B 109.3 2_776 . ?
H9A C9 H9B 107.9 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.8(2) . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C7 C6 H6 121.8 . . ?
C5 C6 C7 116.4(2) . . ?
C5 C6 H6 121.8 . . ?
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 O4 2.3551(17) 1_565 ?
Cd1 O2 2.3418(17) . ?
Cd1 O2 2.4365(17) 2_677 ?
Cd1 O5 2.2338(19) . ?
Cd1 N1 2.2450(19) . ?
S1 C14 1.724(2) . ?
S1 C11 1.720(2) . ?
O4 C15 1.271(3) . ?
O2 C10 1.285(3) . ?
O5 H5A 0.9063 . ?
O5 H5B 0.77(4) . ?
O1 C10 1.247(3) . ?
O3 C15 1.245(3) . ?
N1 C2 1.404(3) . ?
N1 C1 1.322(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.354(3) . ?
N2 C7 1.383(3) . ?
C15 C14 1.489(3) . ?
C14 C13 1.368(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.408(3) . ?
C12 C11 1.370(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.395(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(4) . ?
C13 H13 0.9300 . ?
C1 C8 1.492(3) . ?
C10 C11 1.483(3) . ?
C7 C6 1.392(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.525(3) . ?
C9 C9 1.524(4) 2_776 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.393(4) . ?
C5 C6 1.378(4) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
