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#$Date: 2020-02-04 22:37:59 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/29/7702923.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_7702923
loop_
_publ_author_name
'Liu, Guocheng'
'Li, Yan'
'Chi, Jie'
'Xu, Na'
'Wang, Xiuli'
'Lin, Hongyan'
'Chen, Baokuan'
'Li, Jianrong'
_publ_section_title
;
 Various Cd(ii) coordination polymers induced by carboxylates:
 multi-functional detection of Fe³⁺, anions, aspartic acids and
 bovine serum albumin.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              737
_journal_page_last               749
_journal_paper_doi               10.1039/c9dt04103f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C29 H24 Cd N4 O8'
_chemical_formula_weight         668.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-10 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0348(6)
_cell_length_b                   12.6283(4)
_cell_length_c                   24.9682(9)
_cell_measurement_reflns_used    7378
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.416
_cell_measurement_theta_min      1.631
_cell_volume                     5371.2(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'sealed tube'
_diffrn_measurement_method       graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.416
_diffrn_reflns_theta_min         1.631
_exptl_absorpt_coefficient_mu    0.874
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0328
_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)+(0.0438P)²+5.0830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5031
_reflns_number_total             6753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04103f2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7702921--7702926.cif.'
_cod_database_code               7702923
_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   0.880
_shelx_estimated_absorpt_t_max   0.910
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
Cd1 Cd 0.19815(2) 0.16081(2) 0.06454(2) 0.02254(7) Uani 1 1 d . .
O1 O 0.25216(13) 0.30490(17) 0.11323(9) 0.0377(5) Uani 1 1 d . .
N1 N 0.14266(15) 0.03798(19) 0.00512(10) 0.0320(6) Uani 1 1 d . .
C1 C 0.0854(2) 0.0706(2) -0.02756(13) 0.0384(8) Uani 1 1 d . .
H1A H 0.0629 0.1393 -0.0214 0.046 Uiso 1 1 d R U
O1W O 0.08436(16) -0.2125(2) 0.09683(12) 0.0617(8) Uani 1 1 d . .
O2 O 0.31999(13) 0.14594(17) 0.02867(11) 0.0453(6) Uani 1 1 d . .
C2 C 0.1713(2) -0.0592(2) -0.00431(13) 0.0382(8) Uani 1 1 d . .
H2A H 0.2119 -0.0850 0.0190 0.046 Uiso 1 1 d R U
N2 N 0.17356(14) 0.08799(19) 0.14844(9) 0.0277(5) Uani 1 1 d . .
N3 N 0.07058(15) -0.26533(18) -0.12505(10) 0.0304(5) Uani 1 1 d . .
H3A H 0.0365 -0.3072 -0.1074 0.036 Uiso 1 1 d R U
O3 O 0.31103(11) -0.00459(17) 0.07344(8) 0.0320(5) Uani 1 1 d . .
C3 C 0.05671(19) 0.0102(2) -0.06922(13) 0.0355(7) Uani 1 1 d . .
H3B H 0.0158 0.0376 -0.0917 0.043 Uiso 1 1 d R U
O4 O 0.34154(12) -0.19742(16) 0.00583(8) 0.0318(5) Uani 1 1 d . .
N4 N 0.15819(15) -0.17801(18) 0.30449(10) 0.0315(6) Uani 1 1 d . .
H4A H 0.2040 -0.2085 0.2953 0.038 Uiso 1 1 d R U
C4 C 0.1454(2) -0.1245(2) -0.04467(13) 0.0373(7) Uani 1 1 d . .
H4B H 0.1682 -0.1934 -0.0494 0.045 Uiso 1 1 d R U
O5 O 0.18765(13) -0.25523(18) -0.16609(11) 0.0450(6) Uani 1 1 d . .
C5 C 0.08714(17) -0.0897(2) -0.07856(11) 0.0262(6) Uani 1 1 d . .
O6 O 0.41900(12) -0.22604(16) 0.07491(8) 0.0337(5) Uani 1 1 d . .
C6 C 0.05721(19) -0.1520(2) -0.12587(12) 0.0326(7) Uani 1 1 d . .
H6A H 0.0308 -0.1183 -0.1552 0.039 Uiso 1 1 d R U
O7 O 0.03158(14) -0.20282(19) 0.32634(12) 0.0528(7) Uani 1 1 d . .
C7 C 0.13274(19) -0.3092(2) -0.14941(12) 0.0312(6) Uani 1 1 d . .
C8 C 0.12873(18) -0.4268(2) -0.15769(11) 0.0303(6) Uani 1 1 d . .
C9 C 0.1349(2) -0.4959(2) -0.11568(12) 0.0403(8) Uani 1 1 d . .
H9A H 0.1435 -0.4690 -0.0802 0.048 Uiso 1 1 d R U
C10 C 0.1283(2) -0.6058(2) -0.12410(12) 0.0385(8) Uani 1 1 d . .
H10A H 0.1345 -0.6536 -0.0945 0.046 Uiso 1 1 d R U
C11 C 0.11358(17) -0.6449(2) -0.17386(11) 0.0279(6) Uani 1 1 d . .
C12 C 0.10829(17) -0.5757(2) -0.21883(11) 0.0287(6) Uani 1 1 d . .
C13 C 0.11761(18) -0.4647(2) -0.21063(11) 0.0296(6) Uani 1 1 d . .
C14 C 0.1133(2) -0.3963(3) -0.25597(13) 0.0403(8) Uani 1 1 d . .
H14A H 0.1190 -0.3214 -0.2510 0.048 Uiso 1 1 d R U
C15 C 0.1010(2) -0.4361(3) -0.30589(14) 0.0488(9) Uani 1 1 d . .
H15A H 0.0997 -0.3891 -0.3361 0.059 Uiso 1 1 d R U
C16 C 0.0911(2) -0.5455(3) -0.31357(13) 0.0478(9) Uani 1 1 d . .
H16A H 0.0808 -0.5725 -0.3488 0.057 Uiso 1 1 d R U
C17 C 0.0945(2) -0.6136(3) -0.27153(12) 0.0383(7) Uani 1 1 d . .
H17A H 0.0881 -0.6883 -0.2774 0.046 Uiso 1 1 d R U
C18 C 0.34586(16) 0.0555(2) 0.04252(11) 0.0249(6) Uani 1 1 d . .
C19 C 0.42517(14) 0.0248(2) 0.02004(10) 0.0203(5) Uani 1 1 d . .
C20 C 0.45006(15) -0.0808(2) 0.01829(10) 0.0195(5) Uani 1 1 d . .
C21 C 0.39886(16) -0.1733(2) 0.03470(11) 0.0231(5) Uani 1 1 d . .
C22 C 0.47538(15) 0.1041(2) 0.00102(11) 0.0228(5) Uani 1 1 d . .
C23 C 0.2042(2) 0.1295(3) 0.19307(12) 0.0373(7) Uani 1 1 d . .
H23A H 0.2308 0.1964 0.1906 0.045 Uiso 1 1 d R U
C24 C 0.1990(2) 0.0806(2) 0.24224(12) 0.0356(7) Uani 1 1 d . .
H24A H 0.2229 0.1129 0.2730 0.043 Uiso 1 1 d R U
C25 C 0.16001(17) -0.0140(2) 0.24771(12) 0.0279(6) Uani 1 1 d . .
C26 C 0.13545(19) -0.0032(2) 0.15409(12) 0.0352(7) Uani 1 1 d . .
H26A H 0.1124 -0.0341 0.1227 0.042 Uiso 1 1 d R U
C27 C 0.1272(2) -0.0564(3) 0.20184(13) 0.0387(8) Uani 1 1 d . .
H27A H 0.0987 -0.1219 0.2035 0.046 Uiso 1 1 d R U
C28 C 0.1515(2) -0.0634(2) 0.30269(12) 0.0360(7) Uani 1 1 d . .
H28A H 0.1009 -0.0446 0.3166 0.043 Uiso 1 1 d R U
H28B H 0.1904 -0.0331 0.3259 0.043 Uiso 1 1 d R U
C29 C 0.09781(18) -0.2387(2) 0.31921(11) 0.0289(6) 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
O2 Cd1 N2 119.19(9) . .
O2 Cd1 N1 93.68(9) . .
N2 Cd1 N1 103.63(9) . .
O2 Cd1 O1 84.90(9) . .
N2 Cd1 O1 84.93(8) . .
N1 Cd1 O1 170.79(8) . .
O2 Cd1 O4 94.47(8) . 7_665
N2 Cd1 O4 142.26(8) . 7_665
N1 Cd1 O4 89.63(8) . 7_665
O1 Cd1 O4 81.42(7) . 7_665
O2 Cd1 O6 146.01(7) . 7_665
N2 Cd1 O6 89.36(7) . 7_665
N1 Cd1 O6 97.09(8) . 7_665
O1 Cd1 O6 79.39(8) . 7_665
O4 Cd1 O6 53.63(7) 7_665 7_665
C2 N1 C1 116.2(3) . .
C2 N1 Cd1 124.7(2) . .
C1 N1 Cd1 118.4(2) . .
N1 C1 C3 123.2(3) . .
C18 O2 Cd1 106.49(18) . .
N1 C2 C4 124.0(3) . .
C26 N2 C23 116.2(3) . .
C26 N2 Cd1 121.7(2) . .
C23 N2 Cd1 121.7(2) . .
C7 N3 C6 121.7(3) . .
C5 C3 C1 119.9(3) . .
C21 O4 Cd1 92.81(16) . 7_655
C29 N4 C28 121.4(3) . .
C2 C4 C5 119.5(3) . .
C4 C5 C3 117.2(3) . .
C4 C5 C6 124.0(3) . .
C3 C5 C6 118.8(3) . .
C21 O6 Cd1 90.13(16) . 7_655
N3 C6 C5 116.8(2) . .
O5 C7 N3 121.7(3) . .
O5 C7 C8 122.4(3) . .
N3 C7 C8 115.8(3) . .
C9 C8 C13 120.6(3) . .
C9 C8 C7 121.4(3) . .
C13 C8 C7 117.9(3) . .
C8 C9 C10 120.5(3) . .
C11 C10 C9 120.6(3) . .
C10 C11 C12 120.5(3) . .
C10 C11 C29 119.5(3) . 8_545
C12 C11 C29 119.8(3) . 8_545
C17 C12 C11 122.3(3) . .
C17 C12 C13 118.9(3) . .
C11 C12 C13 118.8(3) . .
C8 C13 C12 118.7(3) . .
C8 C13 C14 122.8(3) . .
C12 C13 C14 118.4(3) . .
C15 C14 C13 120.8(3) . .
C14 C15 C16 120.4(3) . .
C17 C16 C15 120.8(3) . .
C16 C17 C12 120.6(3) . .
O3 C18 O2 123.8(3) . .
O3 C18 C19 120.2(2) . .
O2 C18 C19 116.0(2) . .
C22 C19 C20 119.0(2) . .
C22 C19 C18 119.2(2) . .
C20 C19 C18 121.7(2) . .
C22 C20 C19 119.3(2) 5_655 .
C22 C20 C21 117.2(2) 5_655 .
C19 C20 C21 123.5(2) . .
O6 C21 O4 123.1(2) . .
O6 C21 C20 118.0(2) . .
O4 C21 C20 118.8(2) . .
C20 C22 C19 121.7(2) 5_655 .
N2 C23 C24 122.8(3) . .
C23 C24 C25 120.7(3) . .
C24 C25 C27 116.7(3) . .
C24 C25 C28 119.6(3) . .
C27 C25 C28 123.5(3) . .
N2 C26 C27 124.4(3) . .
C26 C27 C25 119.2(3) . .
N4 C28 C25 115.5(3) . .
O7 C29 N4 122.4(3) . .
O7 C29 C11 120.5(3) . 8_546
N4 C29 C11 117.1(3) . 8_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.268(2) .
Cd1 N2 2.326(2) .
Cd1 N1 2.345(2) .
Cd1 O1 2.374(2) .
Cd1 O4 2.411(2) 7_665
Cd1 O6 2.468(2) 7_665
N1 C2 1.342(4) .
N1 C1 1.337(4) .
C1 C3 1.380(4) .
O2 C18 1.272(3) .
C2 C4 1.375(4) .
N2 C26 1.329(4) .
N2 C23 1.338(4) .
N3 C7 1.341(4) .
N3 C6 1.449(3) .
O3 C18 1.234(3) .
C3 C5 1.384(4) .
O4 C21 1.251(3) .
O4 Cd1 2.411(2) 7_655
N4 C29 1.334(4) .
N4 C28 1.452(4) .
C4 C5 1.376(4) .
O5 C7 1.230(4) .
C5 C6 1.508(4) .
O6 C21 1.252(3) .
O6 Cd1 2.468(2) 7_655
O7 C29 1.229(4) .
C7 C8 1.500(4) .
C8 C9 1.368(4) .
C8 C13 1.419(4) .
C9 C10 1.408(4) .
C10 C11 1.360(4) .
C11 C12 1.426(4) .
C11 C29 1.504(4) 8_545
C12 C17 1.420(4) .
C12 C13 1.426(4) .
C13 C14 1.426(4) .
C14 C15 1.360(5) .
C15 C16 1.405(5) .
C16 C17 1.358(5) .
C18 C19 1.513(4) .
C19 C22 1.399(3) .
C19 C20 1.400(4) .
C20 C22 1.390(4) 5_655
C20 C21 1.515(3) .
C22 C20 1.390(4) 5_655
C23 C24 1.377(4) .
C24 C25 1.374(4) .
C25 C27 1.382(4) .
C25 C28 1.515(4) .
C26 C27 1.376(4) .
C29 C11 1.504(4) 8_546
