#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:17:16 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261685 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705953.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_7705953
loop_
_publ_author_name
'Zhao, Jiao-Jiao'
'Zhang, Lei'
'Liu, Peng-Yu'
'Chen, Wei-Zhe'
'Liu, Zhi-Liang'
'Wang, Yan-Qin'
_publ_section_title
;
 Water-stable Cd(ii)/Zn(ii) coordination polymers as recyclable
 luminescent sensors for detecting hippuric acid in simulated urine for
 indexing toluene exposure with high selectivity, sensitivity and fast
 response.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              553
_journal_page_last               561
_journal_paper_doi               10.1039/d0dt03648j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C H Cd N O'
_chemical_formula_weight         155.43
_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
;
2020-09-14 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                117.1500(10)
_cell_angle_beta                 102.4070(10)
_cell_angle_gamma                100.6180(10)
_cell_formula_units_Z            20
_cell_length_a                   11.0248(8)
_cell_length_b                   13.2191(10)
_cell_length_c                   14.1609(11)
_cell_measurement_reflns_used    3478
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.66
_cell_volume                     1696.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.938
_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  0.0216
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10385
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.669
_diffrn_reflns_theta_min         1.720
_exptl_absorpt_coefficient_mu    6.183
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.043
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             1400
_refine_diff_density_max         5.106
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3029
_refine_ls_wR_factor_ref         0.3293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5838
_reflns_number_total             7447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03648j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7705953--7705955.cif.'
_cod_database_code               7705953
_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'
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 0.22608(5) 0.70722(4) 0.13628(4) 0.0309(3) Uani 1 1 d . . . . .
O1 O 0.1272(6) 0.5504(5) -0.0578(4) 0.0396(14) Uani 1 1 d . . . . .
N2 N 0.3036(7) 0.3413(6) 0.3870(5) 0.0314(14) Uani 1 1 d . . . . .
O2 O 0.1812(7) 0.7357(6) -0.0152(5) 0.0469(16) Uani 1 1 d . . . . .
N3 N 0.2694(7) -0.0882(6) 0.2537(5) 0.0352(15) Uani 1 1 d . . . . .
O3 O 0.0148(7) 0.6892(6) 0.1454(7) 0.0535(18) Uani 1 1 d . . . . .
H3A H -0.0335 0.7165 0.1051 0.080 Uiso 1 1 d R U . . .
H3B H 0.0134 0.7385 0.2175 0.080 Uiso 1 1 d R U . . .
N1 N 0.2380(7) 0.6134(6) 0.2362(6) 0.0355(15) Uani 1 1 d . . . . .
N4 N 0.4483(7) 0.7318(6) 1.1668(5) 0.0365(16) Uani 1 1 d . . . . .
C13 C 0.3166(8) 0.4609(7) 0.4445(7) 0.0305(16) Uani 1 1 d . . . . .
C14 C 0.3530(8) 0.5270(7) 0.5593(6) 0.0328(17) Uani 1 1 d . . . . .
H14 H 0.3597 0.6078 0.5953 0.039 Uiso 1 1 calc R U . . .
N5 N 0.5246(8) 0.7956(7) 1.2752(6) 0.0452(18) Uani 1 1 d . . . . .
C18 C 0.3111(8) 0.1588(7) 0.3817(6) 0.0328(17) Uani 1 1 d . . . . .
C1 C 0.0222(9) 0.5184(9) -0.4385(6) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.3804(8) 0.4726(7) 0.6239(6) 0.0315(16) Uani 1 1 d . . . . .
C10 C 0.2885(8) 0.5131(7) 0.3730(6) 0.0292(15) Uani 1 1 d . . . . .
C17 C 0.3268(9) 0.2891(7) 0.4481(6) 0.0350(17) Uani 1 1 d . . . . .
C23 C 0.4168(9) 0.5400(7) 0.7488(6) 0.0348(18) Uani 1 1 d . . . . .
N6 N 0.6451(8) 0.8294(8) 1.2823(6) 0.054(2) Uani 1 1 d . . . . .
N7 N 0.6502(8) 0.7897(8) 1.1758(7) 0.050(2) Uani 1 1 d . . . . .
C4 C 0.0938(8) 0.5848(8) -0.2114(6) 0.0396(19) Uani 1 1 d . . . . .
C19 C 0.3780(9) 0.1041(7) 0.4274(7) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.4372 0.1485 0.5010 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1353(8) 0.6242(8) -0.0872(7) 0.0373(18) Uani 1 1 d . . . . .
C29 C 0.5304(8) 0.7327(7) 1.1086(6) 0.0342(17) Uani 1 1 d . . . . .
C27 C 0.4124(9) 0.5466(7) 0.9208(6) 0.0358(18) Uani 1 1 d . . . . .
H27 H 0.3838 0.5070 0.9559 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4883(8) 0.6655(7) 0.9837(6) 0.0330(17) Uani 1 1 d . . . . .
C16 C 0.3706(9) 0.3529(7) 0.5657(6) 0.0344(17) Uani 1 1 d . . . . .
H16 H 0.3933 0.3149 0.6049 0.041 Uiso 1 1 calc R U . . .
C5 C 0.0671(9) 0.4692(9) -0.2926(7) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.0711 0.4113 -0.2731 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2305(11) 0.0907(8) 0.2704(7) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.1896 0.1260 0.2351 0.059 Uiso 1 1 calc R U . . .
C21 C 0.2111(10) -0.0340(8) 0.2108(7) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.1534 -0.0799 0.1366 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2529(10) 0.4453(8) 0.2550(7) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.2434 0.3639 0.2196 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3549(11) -0.0212(8) 0.3599(7) 0.048(2) Uani 1 1 d . . . . .
H20 H 0.4006 -0.0581 0.3902 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3786(9) 0.4856(7) 0.8036(6) 0.0345(17) Uani 1 1 d . . . . .
H28 H 0.3280 0.4048 0.7616 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2923(10) 0.6306(8) 0.4180(8) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.3111 0.6797 0.4953 0.052 Uiso 1 1 calc R U . . .
C1AA C 0.2672(11) 0.6760(8) 0.3457(8) 0.050(2) Uani 1 1 d . . . . .
H1AA H 0.2718 0.7563 0.3782 0.060 Uiso 1 1 calc R U . . .
C6 C 0.0333(10) 0.4369(9) -0.4063(7) 0.046(2) Uani 1 1 d . . . . .
H6 H 0.0180 0.3577 -0.4611 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4952(10) 0.6626(7) 0.8121(7) 0.043(2) Uani 1 1 d . . . . .
H24 H 0.5227 0.7016 0.7762 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2323(10) 0.4962(8) 0.1920(7) 0.046(2) Uani 1 1 d . . . . .
H8 H 0.2132 0.4490 0.1145 0.055 Uiso 1 1 calc R U . . .
C25 C 0.5301(10) 0.7231(8) 0.9286(7) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.5823 0.8035 0.9711 0.052 Uiso 1 1 calc R U . . .
C2 C 0.0419(15) 0.6343(10) -0.3561(8) 0.076(4) Uani 1 1 d . . . . .
H2 H 0.0309 0.6902 -0.3769 0.091 Uiso 1 1 calc R U . . .
C3 C 0.0777(15) 0.6698(9) -0.2434(8) 0.071(4) Uani 1 1 d . . . . .
H3 H 0.0911 0.7487 -0.1890 0.086 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
N1 Cd1 O2 160.4(2) . . ?
N1 Cd1 N3 111.1(2) . 1_565 ?
O2 Cd1 N3 88.0(2) . 1_565 ?
N1 Cd1 N4 86.1(3) . 1_554 ?
O2 Cd1 N4 97.9(2) . 1_554 ?
N3 Cd1 N4 91.9(3) 1_565 1_554 ?
N1 Cd1 O3 83.8(3) . . ?
O2 Cd1 O3 94.1(3) . . ?
N3 Cd1 O3 84.9(3) 1_565 . ?
N4 Cd1 O3 167.5(3) 1_554 . ?
N1 Cd1 O1 105.7(2) . . ?
O2 Cd1 O1 54.7(2) . . ?
N3 Cd1 O1 141.4(2) 1_565 . ?
N4 Cd1 O1 102.1(2) 1_554 . ?
O3 Cd1 O1 87.8(2) . . ?
N1 Cd1 C7 132.6(3) . . ?
O2 Cd1 C7 27.9(2) . . ?
N3 Cd1 C7 115.4(3) 1_565 . ?
N4 Cd1 C7 100.8(2) 1_554 . ?
O3 Cd1 C7 91.5(3) . . ?
O1 Cd1 C7 26.9(2) . . ?
C7 O1 Cd1 90.8(5) . . ?
C17 N2 C13 117.4(6) . . ?
C7 O2 Cd1 93.4(5) . . ?
C21 N3 C20 118.0(7) . . ?
C21 N3 Cd1 117.1(5) . 1_545 ?
C20 N3 Cd1 124.8(6) . 1_545 ?
Cd1 O3 H3A 113.3 . . ?
Cd1 O3 H3B 113.7 . . ?
H3A O3 H3B 100.4 . . ?
C1AA N1 C8 115.7(7) . . ?
C1AA N1 Cd1 119.6(6) . . ?
C8 N1 Cd1 124.1(6) . . ?
N5 N4 C29 105.4(7) . . ?
N5 N4 Cd1 114.5(5) . 1_556 ?
C29 N4 Cd1 136.4(5) . 1_556 ?
C14 C13 N2 122.4(7) . . ?
C14 C13 C10 122.5(7) . . ?
N2 C13 C10 115.0(7) . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N6 N5 N4 109.2(7) . . ?
C22 C18 C19 118.4(8) . . ?
C22 C18 C17 119.6(7) . . ?
C19 C18 C17 122.1(7) . . ?
C6 C1 C2 117.9(7) . . ?
C6 C1 C1 121.5(11) . 2_564 ?
C2 C1 C1 120.3(12) . 2_564 ?
C16 C15 C14 117.1(7) . . ?
C16 C15 C23 120.8(7) . . ?
C14 C15 C23 122.0(7) . . ?
C11 C10 C9 115.9(7) . . ?
C11 C10 C13 121.7(7) . . ?
C9 C10 C13 122.4(7) . . ?
N2 C17 C16 122.9(7) . . ?
N2 C17 C18 115.4(7) . . ?
C16 C17 C18 121.6(7) . . ?
C28 C23 C24 119.2(7) . . ?
C28 C23 C15 121.3(7) . . ?
C24 C23 C15 119.5(8) . . ?
N5 N6 N7 109.0(7) . . ?
C29 N7 N6 105.5(8) . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 C7 121.4(8) . . ?
C3 C4 C7 119.4(8) . . ?
C18 C19 C20 118.7(8) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
O1 C7 O2 121.1(8) . . ?
O1 C7 C4 120.9(8) . . ?
O2 C7 C4 118.0(8) . . ?
O1 C7 Cd1 62.4(4) . . ?
O2 C7 Cd1 58.7(4) . . ?
C4 C7 Cd1 175.5(6) . . ?
N7 C29 N4 110.8(7) . . ?
N7 C29 C26 125.0(8) . . ?
N4 C29 C26 123.8(8) . . ?
C26 C27 C28 119.4(8) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C26 C25 119.2(7) . . ?
C27 C26 C29 121.2(7) . . ?
C25 C26 C29 119.6(8) . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C4 C5 C6 119.9(9) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C18 C22 C21 118.7(8) . . ?
C18 C22 H22 120.6 . . ?
C21 C22 H22 120.7 . . ?
N3 C21 C22 123.8(8) . . ?
N3 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C8 C9 C10 121.2(8) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
N3 C20 C19 122.2(8) . . ?
N3 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C23 C28 C27 122.3(8) . . ?
C23 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C10 C11 C1AA 119.1(8) . . ?
C10 C11 H11 120.5 . . ?
C1AA C11 H11 120.5 . . ?
N1 C1AA C11 124.7(8) . . ?
N1 C1AA H1AA 117.6 . . ?
C11 C1AA H1AA 117.6 . . ?
C1 C6 C5 121.8(9) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C25 C24 C23 118.6(8) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C9 C8 N1 123.3(8) . . ?
C9 C8 H8 118.4 . . ?
N1 C8 H8 118.4 . . ?
C24 C25 C26 121.3(8) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C3 C2 C1 121.8(10) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 119.3(10) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
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 2.267(6) . ?
Cd1 O2 2.311(6) . ?
Cd1 N3 2.321(7) 1_565 ?
Cd1 N4 2.327(7) 1_554 ?
Cd1 O3 2.335(7) . ?
Cd1 O1 2.392(5) . ?
Cd1 C7 2.699(8) . ?
O1 C7 1.220(11) . ?
N2 C17 1.343(10) . ?
N2 C13 1.369(10) . ?
O2 C7 1.265(11) . ?
N3 C21 1.301(11) . ?
N3 C20 1.343(11) . ?
N3 Cd1 2.321(7) 1_545 ?
O3 H3A 0.9307 . ?
O3 H3B 0.9337 . ?
N1 C1AA 1.307(11) . ?
N1 C8 1.363(11) . ?
N4 N5 1.333(9) . ?
N4 C29 1.350(11) . ?
N4 Cd1 2.327(7) 1_556 ?
C13 C14 1.365(11) . ?
C13 C10 1.475(10) . ?
C14 C15 1.416(10) . ?
C14 H14 0.9300 . ?
N5 N6 1.288(12) . ?
C18 C22 1.375(11) . ?
C18 C19 1.379(12) . ?
C18 C17 1.492(11) . ?
C1 C6 1.364(14) . ?
C1 C2 1.375(15) . ?
C1 C1 1.510(13) 2_564 ?
C15 C16 1.379(11) . ?
C15 C23 1.487(10) . ?
C10 C11 1.372(11) . ?
C10 C9 1.404(11) . ?
C17 C16 1.393(10) . ?
C23 C28 1.354(11) . ?
C23 C24 1.415(11) . ?
N6 N7 1.371(11) . ?
N7 C29 1.288(11) . ?
C4 C5 1.352(13) . ?
C4 C3 1.414(14) . ?
C4 C7 1.519(10) . ?
C19 C20 1.421(11) . ?
C19 H19 0.9300 . ?
C29 C26 1.481(10) . ?
C27 C26 1.371(12) . ?
C27 C28 1.394(10) . ?
C27 H27 0.9300 . ?
C26 C25 1.404(12) . ?
C16 H16 0.9300 . ?
C5 C6 1.403(11) . ?
C5 H5 0.9300 . ?
C22 C21 1.413(12) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C9 C8 1.347(12) . ?
C9 H9 0.9300 . ?
C20 H20 0.9300 . ?
C28 H28 0.9300 . ?
C11 C1AA 1.410(12) . ?
C11 H11 0.9300 . ?
C1AA H1AA 0.9300 . ?
C6 H6 0.9300 . ?
C24 C25 1.385(12) . ?
C24 H24 0.9300 . ?
C8 H8 0.9300 . ?
C25 H25 0.9300 . ?
C2 C3 1.379(13) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
