#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:09:24 +0100 (mar 07 de dic de 2021) $
#$Revision: 271180 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/38/7243861.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_7243861
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            'C38 H26 Cd N6 O10'
_chemical_formula_weight         839.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-16 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.2590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0139(6)
_cell_length_b                   8.3640(4)
_cell_length_c                   15.6352(7)
_cell_measurement_reflns_used    4111
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.326
_cell_measurement_theta_min      1.817
_cell_volume                     1641.87(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0243
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11689
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         1.817
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.923
_exptl_transmission_factor_min   0.897
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0279
_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)+(0.0413P)²+0.8356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3278
_reflns_number_total             4081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01166a2.cif
_cod_data_source_block           1_a
_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      'P 21/n'
_cod_database_code               7243861
_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.
;
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.500000 1.000000 0.500000 0.02307(7) Uani 1 2 d S . P . .
O1 O 0.42716(14) 1.0530(2) 0.61514(10) 0.0357(4) Uani 1 1 d . . . . .
N1 N 0.55519(14) 0.7538(2) 0.55554(12) 0.0261(4) Uani 1 1 d . . . . .
C1 C 0.65542(18) 0.7084(3) 0.56305(17) 0.0372(6) Uani 1 1 d . . . . .
H1A H 0.698474 0.773508 0.538881 0.045 Uiso 1 1 calc R U . . .
O2 O 0.55985(13) 0.9653(2) 0.72700(11) 0.0327(4) Uani 1 1 d . . . . .
N2 N 0.77536(13) 0.2596(2) 0.66835(12) 0.0254(4) Uani 1 1 d . . . . .
H2B H 0.837766 0.287968 0.698892 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2623(2) 0.9878(3) 0.87064(18) 0.0406(6) Uani 1 1 d . . . . .
H2A H 0.218911 0.979150 0.909127 0.049 Uiso 1 1 calc R U . . .
O3 O 0.57917(14) 1.1409(3) 0.93835(11) 0.0488(5) Uani 1 1 d . . . . .
C3 C 0.53277(18) 0.5167(3) 0.63373(18) 0.0335(5) Uani 1 1 d . . . . .
H3A H 0.487940 0.453294 0.656935 0.040 Uiso 1 1 calc R U . . .
O4 O 0.53480(15) 1.2756(2) 0.81614(12) 0.0447(4) Uani 1 1 d . . . . .
C4 C 0.69803(18) 0.5695(3) 0.60499(18) 0.0377(6) Uani 1 1 d . . . . .
H4A H 0.768206 0.542303 0.608043 0.045 Uiso 1 1 calc R U . . .
O5 O 0.67890(11) 0.1109(2) 0.55595(11) 0.0372(4) Uani 1 1 d . . . . .
N5 N 0.51892(15) 1.1709(2) 0.86588(12) 0.0299(4) Uani 1 1 d . . . . .
C5 C 0.23146(19) 0.9193(3) 0.78787(17) 0.0394(6) Uani 1 1 d . . . . .
H5A H 0.166820 0.865353 0.770452 0.047 Uiso 1 1 calc R U . . .
C6 C 0.49553(18) 0.6573(3) 0.59044(16) 0.0348(5) Uani 1 1 d . . . . .
H6A H 0.425163 0.686181 0.585355 0.042 Uiso 1 1 calc R U . . .
C7 C 0.35750(19) 1.0692(3) 0.89657(15) 0.0336(5) Uani 1 1 d . . . . .
H7A H 0.379157 1.116250 0.952337 0.040 Uiso 1 1 calc R U . . .
C8 C 0.29590(18) 0.9299(3) 0.73008(15) 0.0337(5) Uani 1 1 d . . . . .
H8A H 0.274041 0.882203 0.674520 0.040 Uiso 1 1 calc R U . . .
C9 C 1.03079(16) -0.1675(3) 0.37442(14) 0.0277(4) Uani 1 1 d . . . . .
C10 C 0.46752(17) 1.0107(2) 0.69389(13) 0.0242(4) Uani 1 1 d . . . . .
C11 C 0.63720(17) 0.4704(2) 0.64248(14) 0.0245(4) Uani 1 1 d . . . . .
C12 C 0.68219(17) 0.3206(3) 0.69246(14) 0.0279(4) Uani 1 1 d . . . . .
H12A H 0.701223 0.343222 0.755529 0.033 Uiso 1 1 calc R U . . .
H12B H 0.627537 0.238662 0.680942 0.033 Uiso 1 1 calc R U . . .
C13 C 0.85769(16) 0.0195(2) 0.50290(14) 0.0227(4) Uani 1 1 d . . . . .
H13A H 0.790719 -0.015153 0.470822 0.027 Uiso 1 1 calc R U . . .
C14 C 0.94908(16) -0.0263(2) 0.47517(13) 0.0221(4) Uani 1 1 d . . . . .
C15 C 0.94219(16) -0.1246(3) 0.40015(14) 0.0284(5) Uani 1 1 d . . . . .
H15A H 0.875804 -0.160790 0.367651 0.034 Uiso 1 1 calc R U . . .
C16 C 0.86673(15) 0.1140(2) 0.57624(13) 0.0218(4) Uani 1 1 d . . . . .
C17 C 0.76609(15) 0.1607(2) 0.59985(13) 0.0229(4) Uani 1 1 d . . . . .
C18 C 0.39238(17) 1.0106(2) 0.75387(13) 0.0242(4) Uani 1 1 d . . . . .
C19 C 0.41982(16) 1.0794(3) 0.83793(13) 0.0250(4) Uani 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'
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 N1 180.0 . 3_676 ?
N1 Cd1 O1 91.70(6) . . ?
N1 Cd1 O1 88.30(6) 3_676 . ?
N1 Cd1 O1 88.30(6) . 3_676 ?
N1 Cd1 O1 91.70(6) 3_676 3_676 ?
O1 Cd1 O1 180.0 . 3_676 ?
N1 Cd1 O5 88.18(6) . 3_666 ?
N1 Cd1 O5 91.82(6) 3_676 3_666 ?
O1 Cd1 O5 78.60(6) . 3_666 ?
O1 Cd1 O5 101.40(6) 3_676 3_666 ?
N1 Cd1 O5 91.82(6) . 1_565 ?
N1 Cd1 O5 88.18(6) 3_676 1_565 ?
O1 Cd1 O5 101.40(6) . 1_565 ?
O1 Cd1 O5 78.60(6) 3_676 1_565 ?
O5 Cd1 O5 180.0 3_666 1_565 ?
C10 O1 Cd1 124.32(14) . . ?
C6 N1 C1 116.96(19) . . ?
C6 N1 Cd1 123.01(14) . . ?
C1 N1 Cd1 119.61(15) . . ?
N1 C1 C4 123.0(2) . . ?
C17 N2 C12 121.38(18) . . ?
C5 C2 C7 120.0(2) . . ?
C6 C3 C11 119.7(2) . . ?
C1 C4 C11 120.3(2) . . ?
C17 O5 Cd1 167.73(15) . 1_545 ?
O3 N5 O4 124.2(2) . . ?
O3 N5 C19 117.97(19) . . ?
O4 N5 C19 117.85(18) . . ?
C2 C5 C8 120.6(2) . . ?
N1 C6 C3 123.4(2) . . ?
C19 C7 C2 118.4(2) . . ?
C18 C8 C5 121.1(2) . . ?
C15 C9 C16 120.01(19) . 3_756 ?
O2 C10 O1 127.4(2) . . ?
O2 C10 C18 116.94(18) . . ?
O1 C10 C18 115.67(19) . . ?
C4 C11 C3 116.6(2) . . ?
C4 C11 C12 122.0(2) . . ?
C3 C11 C12 121.31(19) . . ?
N2 C12 C11 113.14(17) . . ?
C16 C13 C14 121.03(18) . . ?
C15 C14 C14 118.7(2) . 3_756 ?
C15 C14 C13 122.24(18) . . ?
C14 C14 C13 119.1(2) 3_756 . ?
C9 C15 C14 121.50(19) . . ?
C13 C16 C9 119.70(18) . 3_756 ?
C13 C16 C17 117.80(18) . . ?
C9 C16 C17 122.47(18) 3_756 . ?
O5 C17 N2 122.12(19) . . ?
O5 C17 C16 120.60(18) . . ?
N2 C17 C16 117.26(18) . . ?
C8 C18 C19 116.30(19) . . ?
C8 C18 C10 121.17(19) . . ?
C19 C18 C10 122.32(19) . . ?
C7 C19 C18 123.6(2) . . ?
C7 C19 N5 117.40(19) . . ?
C18 C19 N5 118.99(18) . . ?
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 2.2765(17) . ?
Cd1 N1 2.2766(17) 3_676 ?
Cd1 O1 2.2879(15) . ?
Cd1 O1 2.2880(15) 3_676 ?
Cd1 O5 2.4443(15) 3_666 ?
Cd1 O5 2.4443(15) 1_565 ?
O1 C10 1.256(3) . ?
N1 C6 1.332(3) . ?
N1 C1 1.334(3) . ?
C1 C4 1.377(3) . ?
O2 C10 1.236(3) . ?
N2 C17 1.334(3) . ?
N2 C12 1.454(3) . ?
C2 C5 1.375(4) . ?
C2 C7 1.378(4) . ?
O3 N5 1.222(2) . ?
C3 C6 1.379(3) . ?
C3 C11 1.385(3) . ?
O4 N5 1.224(2) . ?
C4 C11 1.379(3) . ?
O5 C17 1.234(2) . ?
N5 C19 1.464(3) . ?
C5 C8 1.388(3) . ?
C7 C19 1.377(3) . ?
C8 C18 1.387(3) . ?
C9 C15 1.365(3) . ?
C9 C16 1.426(3) 3_756 ?
C10 C18 1.523(3) . ?
C11 C12 1.511(3) . ?
C13 C16 1.372(3) . ?
C13 C14 1.421(3) . ?
C14 C15 1.416(3) . ?
C14 C14 1.418(4) 3_756 ?
C16 C17 1.503(3) . ?
C18 C19 1.392(3) . ?
