#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:09:24 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/38/7243867.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_7243867
loop_
_publ_author_name
'Chen, Yaxuan'
'Liu, Guocheng'
'Wang, Xiuli'
'Lu, Xue'
'Xu, Na'
'Chang, Zhihan'
'Zhang, Zhong'
'Li, Xiaohui'
_publ_section_title
;
 Various carboxylates induced eight Zn(ii)/Cd(ii) coordination polymers
 with fluorescence sensing activities for Fe(iii), Cr(vi) and
 oxytetracycline
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8077
_journal_page_last               8086
_journal_paper_doi               10.1039/D1CE01166A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C32 H26 Cd N4 O8'
_chemical_formula_weight         706.97
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.755(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4405(15)
_cell_length_b                   10.1496(6)
_cell_length_c                   27.7840(18)
_cell_measurement_reflns_used    2499
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.103
_cell_measurement_theta_min      1.548
_cell_volume                     5725.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0511
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16206
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.9147
_exptl_absorpt_correction_T_min  0.8863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0342
_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)+(0.0342P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                3706
_reflns_number_total             5090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce01166a2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243861--7243868.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7243867
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
Cd1 Cd 0.376054(12) 0.10257(2) 0.245066(9) 0.02833(9) Uani 1 1 d . . .
N1 N 0.27231(14) 0.1050(3) 0.18488(10) 0.0312(7) Uani 1 1 d . . .
O1 O 0.45342(12) -0.0485(2) 0.29147(10) 0.0392(7) Uani 1 1 d . . .
C1 C 0.23475(19) 0.0005(4) 0.18347(14) 0.0409(10) Uani 1 1 d . . .
H1A H 0.2521 -0.0676 0.2062 0.049 Uiso 1 1 calc R . .
O1W O 0.43494(14) 0.1006(4) 0.18748(11) 0.0392(7) Uani 1 1 d . . .
H1WA H 0.467(2) 0.165(4) 0.1902(14) 0.058(14) Uiso 1 1 d . . .
H1WB H 0.458(2) 0.048(4) 0.1944(15) 0.040(15) Uiso 1 1 d . . .
N2 N 0.04659(16) -0.0501(3) 0.07072(12) 0.0473(9) Uani 1 1 d . . .
H2A H 0.0201 -0.0759 0.0864 0.057 Uiso 1 1 calc R . .
O2 O 0.36926(14) -0.1519(2) 0.23854(10) 0.0513(8) Uani 1 1 d . . .
C2 C 0.17171(19) -0.0132(4) 0.15042(14) 0.0405(10) Uani 1 1 d . . .
H2B H 0.1477 -0.0892 0.1510 0.049 Uiso 1 1 calc R . .
N3 N 0.32040(15) 0.0880(3) 0.30614(10) 0.0337(7) Uani 1 1 d . . .
O3 O 0.37426(14) -0.6544(2) 0.23946(10) 0.0522(8) Uani 1 1 d . . .
C3 C 0.14455(18) 0.0861(4) 0.11657(13) 0.0348(9) Uani 1 1 d . . .
O4 O 0.45382(13) -0.7513(2) 0.29883(10) 0.0466(7) Uani 1 1 d . . .
N4 N 0.26699(16) 0.3203(3) 0.44663(10) 0.0359(7) Uani 1 1 d . . .
H4A H 0.3040 0.3612 0.4574 0.043 Uiso 1 1 calc R . .
C4 C 0.1829(2) 0.1964(4) 0.11817(14) 0.0447(10) Uani 1 1 d . . .
H4B H 0.1664 0.2667 0.0963 0.054 Uiso 1 1 calc R . .
O5 O 0.60801(13) -0.4008(2) 0.38842(10) 0.0539(8) Uani 1 1 d . . .
H5A H 0.6210 -0.3255 0.3967 0.081 Uiso 1 1 calc R . .
C5 C 0.2459(2) 0.2017(4) 0.15256(14) 0.0427(10) Uani 1 1 d . . .
H5B H 0.2711 0.2766 0.1531 0.051 Uiso 1 1 calc R . .
O6 O 0.15646(13) 0.3441(2) 0.41905(10) 0.0458(7) Uani 1 1 d . . .
C6 C 0.0745(2) 0.0813(4) 0.08032(16) 0.0507(11) Uani 1 1 d . . .
H6A H 0.0469 0.1350 0.0941 0.061 Uiso 1 1 calc R . .
H6B H 0.0737 0.1202 0.0482 0.061 Uiso 1 1 calc R . .
O7 O 0.09813(14) -0.0959(3) 0.01469(10) 0.0532(7) Uani 1 1 d . . .
C7 C 0.06096(19) -0.1321(4) 0.03806(14) 0.0415(10) Uani 1 1 d . . .
C8 C 0.03217(18) -0.2681(4) 0.03115(14) 0.0401(10) Uani 1 1 d . . .
C9 C 0.03668(18) -0.3391(4) -0.00897(14) 0.0421(10) Uani 1 1 d . . .
H9A H 0.0553 -0.3003 -0.0314 0.050 Uiso 1 1 calc R . .
C10 C 0.01374(19) -0.4708(4) -0.01761(13) 0.0391(10) Uani 1 1 d . . .
C11 C 0.0176(2) -0.5465(4) -0.05918(15) 0.0479(11) Uani 1 1 d . . .
H11A H 0.0354 -0.5090 -0.0824 0.057 Uiso 1 1 calc R . .
C12 C -0.0043(2) -0.6726(5) -0.06599(15) 0.0494(11) Uani 1 1 d . . .
H12A H -0.0010 -0.7207 -0.0936 0.059 Uiso 1 1 calc R . .
C13 C 0.35402(19) 0.0399(4) 0.35116(14) 0.0420(10) Uani 1 1 d . . .
H13A H 0.3907 -0.0121 0.3539 0.050 Uiso 1 1 calc R . .
C14 C 0.33702(19) 0.0636(4) 0.39463(13) 0.0368(10) Uani 1 1 d . . .
H14A H 0.3620 0.0271 0.4255 0.044 Uiso 1 1 calc R . .
C15 C 0.28346(18) 0.1407(3) 0.39197(12) 0.0295(8) Uani 1 1 d . . .
C16 C 0.24590(18) 0.1837(4) 0.34434(13) 0.0367(9) Uani 1 1 d . . .
H16A H 0.2074 0.2310 0.3402 0.044 Uiso 1 1 calc R . .
C17 C 0.26581(19) 0.1561(4) 0.30322(13) 0.0367(9) Uani 1 1 d . . .
H17A H 0.2399 0.1864 0.2715 0.044 Uiso 1 1 calc R . .
C18 C 0.26845(19) 0.1783(3) 0.43933(12) 0.0346(9) Uani 1 1 d . . .
H18A H 0.2261 0.1416 0.4378 0.041 Uiso 1 1 calc R . .
H18B H 0.3015 0.1399 0.4685 0.041 Uiso 1 1 calc R . .
C19 C 0.21240(19) 0.3905(4) 0.43771(12) 0.0325(8) Uani 1 1 d . . .
C20 C 0.22040(18) 0.5323(3) 0.45441(12) 0.0301(9) Uani 1 1 d . . .
C21 C 0.27284(18) 0.5750(3) 0.49444(12) 0.0306(9) Uani 1 1 d . . .
H21A H 0.3070 0.5170 0.5099 0.037 Uiso 1 1 calc R . .
C22 C 0.27563(17) 0.7055(3) 0.51253(12) 0.0279(8) Uani 1 1 d . . .
C23 C 0.32764(18) 0.7509(4) 0.55512(13) 0.0376(10) Uani 1 1 d . . .
H23A H 0.3608 0.6929 0.5726 0.045 Uiso 1 1 calc R . .
C24 C 0.32970(18) 0.8784(4) 0.57081(13) 0.0391(10) Uani 1 1 d . . .
H24A H 0.3646 0.9068 0.5985 0.047 Uiso 1 1 calc R . .
C25 C 0.42330(19) -0.1533(3) 0.27243(14) 0.0323(9) Uani 1 1 d . . .
C26 C 0.45661(17) -0.2816(3) 0.29317(12) 0.0263(8) Uani 1 1 d . . .
C27 C 0.42704(16) -0.4012(3) 0.27488(12) 0.0283(8) Uani 1 1 d . . .
H27A H 0.3864 -0.4028 0.2494 0.034 Uiso 1 1 calc R . .
C28 C 0.45796(17) -0.5182(3) 0.29450(12) 0.0276(8) Uani 1 1 d . . .
C29 C 0.42620(19) -0.6489(3) 0.27568(14) 0.0324(9) Uani 1 1 d . . .
C30 C 0.51895(17) -0.5160(3) 0.33238(12) 0.0316(9) Uani 1 1 d . . .
H30A H 0.5400 -0.5946 0.3453 0.038 Uiso 1 1 calc R . .
C31 C 0.54832(17) -0.3965(4) 0.35093(12) 0.0330(8) Uani 1 1 d . . .
C32 C 0.51704(17) -0.2800(3) 0.33166(12) 0.0286(8) Uani 1 1 d . . .
H32A H 0.5365 -0.2000 0.3445 0.034 Uiso 1 1 calc R . .
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'
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
N1 Cd1 O1 139.26(9) . . ?
N1 Cd1 O1W 96.36(10) . . ?
O1 Cd1 O1W 85.86(10) . . ?
N1 Cd1 O4 140.12(9) . 1_565 ?
O1 Cd1 O4 80.27(8) . 1_565 ?
O1W Cd1 O4 90.65(10) . 1_565 ?
N1 Cd1 N3 85.97(10) . . ?
O1 Cd1 N3 89.74(10) . . ?
O1W Cd1 N3 175.34(11) . . ?
O4 Cd1 N3 90.11(10) 1_565 . ?
N1 Cd1 O3 87.24(9) . 1_565 ?
O1 Cd1 O3 133.48(9) . 1_565 ?
O1W Cd1 O3 88.06(11) . 1_565 ?
O4 Cd1 O3 53.71(8) 1_565 1_565 ?
N3 Cd1 O3 96.10(10) . 1_565 ?
N1 Cd1 O2 86.60(9) . . ?
O1 Cd1 O2 52.72(8) . . ?
O1W Cd1 O2 88.53(11) . . ?
O4 Cd1 O2 132.93(8) 1_565 . ?
N3 Cd1 O2 87.59(10) . . ?
O3 Cd1 O2 172.59(8) 1_565 . ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Cd1 116.6(2) . . ?
C5 N1 Cd1 126.7(2) . . ?
C25 O1 Cd1 98.4(2) . . ?
N1 C1 C2 124.0(4) . . ?
C7 N2 C6 121.7(4) . . ?
C25 O2 Cd1 86.6(2) . . ?
C3 C2 C1 119.5(4) . . ?
C13 N3 C17 116.7(3) . . ?
C13 N3 Cd1 117.0(2) . . ?
C17 N3 Cd1 123.7(2) . . ?
C29 O3 Cd1 90.1(2) . 1_545 ?
C2 C3 C4 117.1(3) . . ?
C2 C3 C6 122.9(4) . . ?
C4 C3 C6 119.9(3) . . ?
C29 O4 Cd1 94.2(2) . 1_545 ?
C19 N4 C18 124.3(3) . . ?
C3 C4 C5 119.5(4) . . ?
N1 C5 C4 123.2(4) . . ?
N2 C6 C3 114.4(3) . . ?
O7 C7 N2 120.0(4) . . ?
O7 C7 C8 121.0(4) . . ?
N2 C7 C8 119.0(4) . . ?
C9 C8 C12 119.4(4) . 5_545 ?
C9 C8 C7 117.3(4) . . ?
C12 C8 C7 123.2(4) 5_545 . ?
C8 C9 C10 121.8(4) . . ?
C11 C10 C9 122.9(4) . . ?
C11 C10 C10 118.8(5) . 5_545 ?
C9 C10 C10 118.3(4) . 5_545 ?
C12 C11 C10 121.3(4) . . ?
C11 C12 C8 120.4(4) . 5_545 ?
N3 C13 C14 122.9(4) . . ?
C15 C14 C13 120.0(3) . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 C18 120.6(3) . . ?
C16 C15 C18 122.5(3) . . ?
C17 C16 C15 119.5(3) . . ?
N3 C17 C16 123.7(3) . . ?
N4 C18 C15 113.2(3) . . ?
O6 C19 N4 123.6(3) . . ?
O6 C19 C20 119.5(3) . . ?
N4 C19 C20 116.8(3) . . ?
C21 C20 C24 119.6(3) . 7_566 ?
C21 C20 C19 122.3(3) . . ?
C24 C20 C19 118.0(3) 7_566 . ?
C20 C21 C22 121.0(3) . . ?
C21 C22 C23 122.3(3) . . ?
C21 C22 C22 119.0(4) . 7_566 ?
C23 C22 C22 118.7(4) . 7_566 ?
C24 C23 C22 120.8(3) . . ?
C23 C24 C20 120.8(3) . 7_566 ?
O2 C25 O1 122.3(3) . . ?
O2 C25 C26 120.9(3) . . ?
O1 C25 C26 116.7(3) . . ?
C27 C26 C32 119.6(3) . . ?
C27 C26 C25 120.7(3) . . ?
C32 C26 C25 119.6(3) . . ?
C28 C27 C26 120.1(3) . . ?
C27 C28 C30 120.0(3) . . ?
C27 C28 C29 120.9(3) . . ?
C30 C28 C29 119.1(3) . . ?
O3 C29 O4 121.9(3) . . ?
O3 C29 C28 120.6(3) . . ?
O4 C29 C28 117.5(3) . . ?
C31 C30 C28 119.9(3) . . ?
O5 C31 C32 122.9(3) . . ?
O5 C31 C30 117.2(3) . . ?
C32 C31 C30 119.9(3) . . ?
C31 C32 C26 120.4(3) . . ?
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 N1 2.314(3) . ?
Cd1 O1 2.322(2) . ?
Cd1 O1W 2.335(3) . ?
Cd1 O4 2.369(2) 1_565 ?
Cd1 N3 2.372(3) . ?
Cd1 O3 2.471(3) 1_565 ?
Cd1 O2 2.590(3) . ?
N1 C1 1.324(4) . ?
N1 C5 1.328(4) . ?
O1 C25 1.269(4) . ?
C1 C2 1.375(5) . ?
N2 C7 1.338(5) . ?
N2 C6 1.452(5) . ?
O2 C25 1.236(4) . ?
C2 C3 1.374(5) . ?
N3 C13 1.320(4) . ?
N3 C17 1.339(4) . ?
O3 C29 1.239(4) . ?
O3 Cd1 2.471(3) 1_545 ?
C3 C4 1.382(5) . ?
C3 C6 1.516(5) . ?
O4 C29 1.264(4) . ?
O4 Cd1 2.369(2) 1_545 ?
N4 C19 1.324(4) . ?
N4 C18 1.457(4) . ?
C4 C5 1.383(5) . ?
O5 C31 1.367(4) . ?
O6 C19 1.237(4) . ?
O7 C7 1.235(5) . ?
C7 C8 1.499(5) . ?
C8 C9 1.356(5) . ?
C8 C12 1.425(5) 5_545 ?
C9 C10 1.418(5) . ?
C10 C11 1.411(5) . ?
C10 C10 1.424(7) 5_545 ?
C11 C12 1.355(6) . ?
C12 C8 1.424(5) 5_545 ?
C13 C14 1.390(5) . ?
C14 C15 1.372(5) . ?
C15 C16 1.380(4) . ?
C15 C18 1.501(5) . ?
C16 C17 1.371(5) . ?
C19 C20 1.504(5) . ?
C20 C21 1.373(4) . ?
C20 C24 1.409(5) 7_566 ?
C21 C22 1.411(5) . ?
C22 C23 1.417(4) . ?
C22 C22 1.420(7) 7_566 ?
C23 C24 1.361(5) . ?
C24 C20 1.409(5) 7_566 ?
C25 C26 1.507(5) . ?
C26 C27 1.388(4) . ?
C26 C32 1.390(4) . ?
C27 C28 1.383(4) . ?
C28 C30 1.390(4) . ?
C28 C29 1.506(5) . ?
C30 C31 1.388(5) . ?
C31 C32 1.379(5) . ?
