#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:09:24 +0100 (mar 07 de dic de 2021) $
#$Revision: 271180 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/38/7243863.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_7243863
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            'C21 H18 Cd N2 O6'
_chemical_formula_weight         506.77
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.865(5)
_cell_angle_beta                 101.993(5)
_cell_angle_gamma                101.402(5)
_cell_formula_units_Z            2
_cell_length_a                   8.604(5)
_cell_length_b                   10.136(5)
_cell_length_c                   11.831(5)
_cell_measurement_reflns_used    2402
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.239
_cell_measurement_theta_min      2.053
_cell_volume                     987.6(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7286
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.239
_diffrn_reflns_theta_min         2.053
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.884
_exptl_transmission_factor_min   0.847
_refine_diff_density_max         2.036
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      7.866
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0421
_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)+(0.0644P)²+0.6357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4050
_reflns_number_total             4844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01166a2.cif
_cod_data_source_block           1_CCDC1
_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_database_code               7243863
_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.
;
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.884
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 0.15192(3) 0.39790(3) 0.20008(2) 0.02945(10) Uani 1 1 d . . . . .
O1 O 0.3466(5) 0.2749(3) 0.2529(3) 0.0526(9) Uani 1 1 d . . . . .
O1W O 0.0931(4) 0.3197(4) 0.0120(3) 0.0527(9) Uani 1 1 d . . . . .
H1WA H 0.0589 0.2356 -0.0045 0.063 Uiso 1 1 d R U . . .
H1WB H 0.0772 0.3598 -0.0506 0.063 Uiso 1 1 d DR U . . .
N1 N 0.1624(4) 0.4254(3) 0.3978(3) 0.0329(7) Uani 1 1 d . . . . .
C1 C 0.2657(6) 0.1568(4) 0.2360(4) 0.0439(11) Uani 1 1 d . . . . .
N2 N 0.3365(4) 0.5359(3) 0.8327(3) 0.0322(7) Uani 1 1 d . . . . .
H2A H 0.4383 0.5401 0.8596 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3527(5) 0.0429(4) 0.2650(4) 0.0349(9) Uani 1 1 d . . . . .
O2 O 0.1181(5) 0.1320(4) 0.1952(5) 0.0789(14) Uani 1 1 d . . . . .
O3 O 0.1417(4) -0.3687(3) 0.1659(3) 0.0443(7) Uani 1 1 d . . . . .
C3 C 0.2810(5) -0.0889(4) 0.2236(3) 0.0336(8) Uani 1 1 d . . . . .
H3A H 0.1761 -0.1084 0.1784 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3659(5) -0.1913(3) 0.2497(3) 0.0289(8) Uani 1 1 d . . . . .
O4 O 0.3823(4) -0.4202(3) 0.2183(3) 0.0390(7) Uani 1 1 d . . . . .
O5 O 0.1245(3) 0.6344(3) 0.8156(3) 0.0455(8) Uani 1 1 d . . . . .
C5 C 0.2931(5) -0.3348(4) 0.2062(3) 0.0310(8) Uani 1 1 d . . . . .
C6 C 0.5215(5) -0.1613(4) 0.3201(4) 0.0347(9) Uani 1 1 d . . . . .
H6A H 0.5774 -0.2305 0.3382 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5949(6) -0.0312(4) 0.3640(4) 0.0403(10) Uani 1 1 d . . . . .
C8 C 0.7606(7) 0.0001(5) 0.4410(6) 0.0642(15) Uani 1 1 d . . . . .
H8A H 0.7906 0.0949 0.4624 0.096 Uiso 1 1 calc R U . . .
H8B H 0.7602 -0.0496 0.5094 0.096 Uiso 1 1 calc R U . . .
H8C H 0.8373 -0.0248 0.4006 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5075(6) 0.0700(4) 0.3337(4) 0.0385(9) Uani 1 1 d . . . . .
H9A H 0.5549 0.1585 0.3607 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2880(5) 0.5077(4) 0.4673(4) 0.0385(9) Uani 1 1 d . . . . .
H10A H 0.3607 0.5658 0.4334 0.046 Uiso 1 1 calc R U . . .
C11 C 0.0610(5) 0.3443(4) 0.4489(4) 0.0382(9) Uani 1 1 d . . . . .
H11A H -0.0281 0.2872 0.4025 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0802(5) 0.3400(4) 0.5669(4) 0.0373(9) Uani 1 1 d . . . . .
H12A H 0.0058 0.2805 0.5984 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2106(5) 0.4243(4) 0.6387(3) 0.0276(7) Uani 1 1 d . . . . .
C14 C 0.3153(5) 0.5109(4) 0.5864(3) 0.0350(9) Uani 1 1 d . . . . .
H14A H 0.4035 0.5709 0.6310 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2388(5) 0.4153(4) 0.7650(3) 0.0344(8) Uani 1 1 d . . . . .
H15A H 0.1344 0.3949 0.7869 0.041 Uiso 1 1 calc DR U . . .
H15B H 0.2920 0.3404 0.7855 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2707(5) 0.6396(4) 0.8533(3) 0.0286(7) Uani 1 1 d . . . . .
C17 C 0.3791(5) 0.7622(4) 0.9186(3) 0.0294(8) Uani 1 1 d . . . . .
C18 C 0.3227(5) 0.8791(4) 0.9109(3) 0.0313(8) Uani 1 1 d . . . . .
H18A H 0.2187 0.8788 0.8685 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4218(5) 1.0018(4) 0.9671(3) 0.0300(8) Uani 1 1 d . . . . .
C20 C 0.3675(5) 1.1245(4) 0.9587(4) 0.0363(9) Uani 1 1 d . . . . .
H20A H 0.2653 1.1266 0.9144 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4629(5) 1.2398(4) 1.0148(3) 0.0346(8) Uani 1 1 d . . . . .
H21A H 0.4252 1.3198 1.0097 0.041 Uiso 1 1 calc R 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'
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
O1W Cd1 O1 93.41(12) . . ?
O1W Cd1 O5 86.30(12) . 2_566 ?
O1 Cd1 O5 136.49(12) . 2_566 ?
O1W Cd1 N1 164.54(13) . . ?
O1 Cd1 N1 85.56(12) . . ?
O5 Cd1 N1 83.91(12) 2_566 . ?
O1W Cd1 O4 105.42(12) . 1_565 ?
O1 Cd1 O4 82.74(12) . 1_565 ?
O5 Cd1 O4 139.14(10) 2_566 1_565 ?
N1 Cd1 O4 89.78(11) . 1_565 ?
O1W Cd1 O3 97.50(12) . 1_565 ?
O1 Cd1 O3 137.11(12) . 1_565 ?
O5 Cd1 O3 85.71(11) 2_566 1_565 ?
N1 Cd1 O3 93.67(12) . 1_565 ?
O4 Cd1 O3 54.37(10) 1_565 1_565 ?
O1W Cd1 C5 106.88(13) . 1_565 ?
O1 Cd1 C5 109.79(13) . 1_565 ?
O5 Cd1 C5 111.86(11) 2_566 1_565 ?
N1 Cd1 C5 87.90(12) . 1_565 ?
O4 Cd1 C5 27.36(10) 1_565 1_565 ?
O3 Cd1 C5 27.56(11) 1_565 1_565 ?
C1 O1 Cd1 102.1(3) . . ?
C11 N1 C10 116.6(3) . . ?
C11 N1 Cd1 121.4(3) . . ?
C10 N1 Cd1 121.0(3) . . ?
O2 C1 O1 121.8(4) . . ?
O2 C1 C2 119.8(4) . . ?
O1 C1 C2 118.4(5) . . ?
C16 N2 C15 121.1(3) . . ?
C9 C2 C3 119.4(3) . . ?
C9 C2 C1 119.2(4) . . ?
C3 C2 C1 121.4(4) . . ?
C5 O3 Cd1 90.1(2) . 1_545 ?
C4 C3 C2 120.0(4) . . ?
C3 C4 C6 119.4(3) . . ?
C3 C4 C5 121.6(4) . . ?
C6 C4 C5 119.0(3) . . ?
C5 O4 Cd1 91.5(2) . 1_545 ?
C16 O5 Cd1 162.6(3) . 2_566 ?
O4 C5 O3 121.5(4) . . ?
O4 C5 C4 119.0(4) . . ?
O3 C5 C4 119.3(3) . . ?
O4 C5 Cd1 61.1(2) . 1_545 ?
O3 C5 Cd1 62.3(2) . 1_545 ?
C4 C5 Cd1 161.4(3) . 1_545 ?
C7 C6 C4 121.8(4) . . ?
C6 C7 C9 117.3(4) . . ?
C6 C7 C8 121.6(4) . . ?
C9 C7 C8 121.1(4) . . ?
C2 C9 C7 122.1(4) . . ?
N1 C10 C14 123.6(4) . . ?
N1 C11 C12 123.6(4) . . ?
C11 C12 C13 119.8(4) . . ?
C14 C13 C12 117.2(4) . . ?
C14 C13 C15 122.2(3) . . ?
C12 C13 C15 120.5(4) . . ?
C10 C14 C13 119.3(4) . . ?
N2 C15 C13 115.3(3) . . ?
O5 C16 N2 120.0(4) . . ?
O5 C16 C17 121.7(3) . . ?
N2 C16 C17 118.2(3) . . ?
C18 C17 C21 120.4(4) . 2_677 ?
C18 C17 C16 117.3(3) . . ?
C21 C17 C16 122.3(3) 2_677 . ?
C17 C18 C19 120.7(4) . . ?
C20 C19 C19 119.9(5) . 2_677 ?
C20 C19 C18 121.8(4) . . ?
C19 C19 C18 118.3(4) 2_677 . ?
C21 C20 C19 120.8(4) . . ?
C20 C21 C17 120.0(4) . 2_677 ?
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 O1W 2.270(3) . ?
Cd1 O1 2.272(3) . ?
Cd1 O5 2.303(3) 2_566 ?
Cd1 N1 2.332(3) . ?
Cd1 O4 2.396(3) 1_565 ?
Cd1 O3 2.422(3) 1_565 ?
Cd1 C5 2.734(4) 1_565 ?
O1 C1 1.250(6) . ?
N1 C11 1.325(5) . ?
N1 C10 1.339(5) . ?
C1 O2 1.235(6) . ?
C1 C2 1.502(5) . ?
N2 C16 1.331(5) . ?
N2 C15 1.458(5) . ?
C2 C9 1.382(6) . ?
C2 C3 1.391(6) . ?
O3 C5 1.265(5) . ?
O3 Cd1 2.422(3) 1_545 ?
C3 C4 1.386(5) . ?
C4 C6 1.395(6) . ?
C4 C5 1.502(5) . ?
O4 C5 1.257(5) . ?
O4 Cd1 2.396(3) 1_545 ?
O5 C16 1.234(5) . ?
O5 Cd1 2.303(3) 2_566 ?
C5 Cd1 2.734(4) 1_545 ?
C6 C7 1.386(6) . ?
C7 C9 1.396(6) . ?
C7 C8 1.495(7) . ?
C10 C14 1.378(6) . ?
C11 C12 1.373(6) . ?
C12 C13 1.384(6) . ?
C13 C14 1.379(5) . ?
C13 C15 1.471(5) . ?
C16 C17 1.492(5) . ?
C17 C18 1.363(5) . ?
C17 C21 1.426(5) 2_677 ?
C18 C19 1.427(5) . ?
C19 C20 1.410(5) . ?
C19 C19 1.416(7) 2_677 ?
C20 C21 1.360(6) . ?
C21 C17 1.426(5) 2_677 ?
