#------------------------------------------------------------------------------
#$Date: 2020-02-04 21:37:59 +0100 (mar 04 de feb de 2020) $
#$Revision: 247734 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/29/7702924.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_7702924
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            'C32 H28 Cd N4 O9'
_chemical_formula_weight         724.98
_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   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                 94.7900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1342(4)
_cell_length_b                   16.9884(7)
_cell_length_c                   18.0337(7)
_cell_measurement_reflns_used    6225
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.464
_cell_measurement_theta_min      1.650
_cell_volume                     3093.9(2)
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22863
_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         28.464
_diffrn_reflns_theta_min         1.650
_exptl_absorpt_coefficient_mu    0.767
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         4.846
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.107
_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     415
_refine_ls_number_reflns         7820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0531
_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)+(0.0784P)²+6.4750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5899
_reflns_number_total             7820
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04103f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7702921--7702926.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7702924
_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   0.894
_shelx_estimated_absorpt_t_max   0.920
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
Cd1 Cd 0.67739(3) 0.12256(2) 0.55401(2) 0.03306(11) Uani 1 1 d . .
N1 N 0.7333(4) 0.0248(2) 0.6412(2) 0.0390(8) Uani 1 1 d . .
O1W O 1.0978(4) -0.1674(3) 0.6248(2) 0.0650(10) Uani 1 1 d . .
C1 C 0.6201(5) 0.2644(3) 0.4378(3) 0.0554(13) Uani 1 1 d . .
H1A H 0.7019 0.2843 0.4612 0.067 Uiso 1 1 d R U
N2 N 0.5851(3) 0.1927(2) 0.4539(2) 0.0394(8) Uani 1 1 d . .
C2 C 0.5461(5) 0.3124(3) 0.3881(3) 0.0563(13) Uani 1 1 d . .
H2A H 0.5773 0.3643 0.3778 0.068 Uiso 1 1 d R U
O2 O 1.4379(3) 0.09713(19) 0.57234(19) 0.0463(7) Uani 1 1 d . .
O3 O 0.8372(3) 0.2071(2) 0.6040(2) 0.0514(8) Uani 1 1 d . .
N3 N 0.7572(4) -0.1315(2) 0.8836(2) 0.0407(8) Uani 1 1 d . .
H3A H 0.7096 -0.1756 0.8883 0.049 Uiso 1 1 d R U
C3 C 0.4276(4) 0.2852(3) 0.3539(2) 0.0366(9) Uani 1 1 d . .
N4 N 0.2672(4) -0.1317(2) 1.1515(2) 0.0392(8) Uani 1 1 d . .
H4A H 0.2543 -0.0844 1.1294 0.047 Uiso 1 1 d R U
C4 C 0.3954(5) 0.2086(3) 0.3678(3) 0.0499(12) Uani 1 1 d . .
H4B H 0.3171 0.1858 0.3430 0.060 Uiso 1 1 d R U
O4 O 0.9359(3) 0.1267(2) 0.5309(2) 0.0534(9) Uani 1 1 d . .
C5 C 0.4760(5) 0.1640(3) 0.4170(3) 0.0490(11) Uani 1 1 d . .
H5A H 0.4539 0.1116 0.4246 0.059 Uiso 1 1 d R U
O5 O 1.5428(3) 0.1944(2) 0.6319(2) 0.0517(9) Uani 1 1 d . .
O6 O 1.1888(3) 0.3222(2) 0.77749(19) 0.0533(9) Uani 1 1 d . .
H6A H 1.2615 0.3204 0.8046 0.080 Uiso 1 1 d R U
C6 C 0.9405(4) 0.1761(3) 0.5821(2) 0.0379(9) Uani 1 1 d . .
O7 O 0.8026(3) -0.00902(19) 0.9245(2) 0.0508(8) Uani 1 1 d . .
C7 C 1.0719(4) 0.1977(2) 0.6220(2) 0.0319(8) Uani 1 1 d . .
C8 C 1.1891(4) 0.1673(2) 0.5990(2) 0.0332(8) Uani 1 1 d . .
H8A H 1.1873 0.1316 0.5577 0.040 Uiso 1 1 d R U
O8 O 0.7137(4) 0.0260(2) 0.4632(2) 0.0631(10) Uani 1 1 d . .
C9 C 1.3100(4) 0.1893(2) 0.6368(2) 0.0335(8) Uani 1 1 d . .
O9 O 0.4065(3) -0.2336(2) 1.1737(2) 0.0553(9) Uani 1 1 d . .
C10 C 1.3111(4) 0.2412(2) 0.6967(2) 0.0364(9) Uani 1 1 d . .
H10A H 1.3940 0.2569 0.7221 0.044 Uiso 1 1 d R U
C11 C 1.1944(4) 0.2705(3) 0.7202(2) 0.0386(9) Uani 1 1 d . .
C12 C 1.0753(4) 0.2486(3) 0.6824(2) 0.0375(9) Uani 1 1 d . .
H12A H 0.9940 0.2695 0.6980 0.045 Uiso 1 1 d R U
C13 C 1.4373(4) 0.1586(3) 0.6119(2) 0.0365(9) Uani 1 1 d . .
C14 C 0.8551(5) -0.0068(3) 0.6512(3) 0.0462(10) Uani 1 1 d . .
H14A H 0.9174 0.0049 0.6154 0.055 Uiso 1 1 d R U
C15 C 0.8945(4) -0.0553(3) 0.7103(3) 0.0424(10) Uani 1 1 d . .
H15A H 0.9829 -0.0760 0.7155 0.051 Uiso 1 1 d R U
C16 C 0.6798(4) -0.0436(3) 0.7504(3) 0.0429(10) Uani 1 1 d . .
H16A H 0.6150 -0.0555 0.7847 0.051 Uiso 1 1 d R U
C17 C 0.6475(4) 0.0046(3) 0.6900(2) 0.0415(9) Uani 1 1 d . .
H17A H 0.5591 0.0251 0.6830 0.050 Uiso 1 1 d R U
C18 C 0.8065(4) -0.0740(2) 0.7620(2) 0.0338(8) Uani 1 1 d . .
C19 C 0.8501(5) -0.1272(3) 0.8266(3) 0.0453(11) Uani 1 1 d . .
H19A H 0.8635 -0.1791 0.8078 0.054 Uiso 1 1 d R U
H19B H 0.9335 -0.1087 0.8493 0.054 Uiso 1 1 d R U
C20 C 0.6640(4) -0.0601(2) 1.0608(2) 0.0364(9) Uani 1 1 d . .
C21 C 0.7399(4) -0.0703(3) 0.9289(2) 0.0400(9) Uani 1 1 d . .
C22 C 0.5281(4) -0.1256(3) 0.9629(3) 0.0420(10) Uani 1 1 d . .
H22A H 0.5099 -0.1387 0.9113 0.050 Uiso 1 1 d R U
C23 C 0.6414(4) -0.0843(2) 0.9852(2) 0.0351(8) Uani 1 1 d . .
C24 C 0.4388(5) -0.1490(3) 1.0145(3) 0.0444(10) Uani 1 1 d . .
H24A H 0.3583 -0.1757 0.9976 0.053 Uiso 1 1 d R U
C25 C 0.4663(4) -0.1345(2) 1.0885(2) 0.0364(9) Uani 1 1 d . .
C26 C 0.3776(4) -0.1703(3) 1.1426(2) 0.0389(9) Uani 1 1 d . .
C27 C 0.5777(4) -0.0887(2) 1.1132(2) 0.0370(9) Uani 1 1 d . .
C28 C 0.6040(5) -0.0692(3) 1.1899(3) 0.0538(12) Uani 1 1 d . .
H28A H 0.5491 -0.0907 1.2257 0.065 Uiso 1 1 d R U
C29 C 0.7036(6) -0.0198(4) 1.2120(3) 0.0743(18) Uani 1 1 d . .
H29A H 0.7195 -0.0060 1.2636 0.089 Uiso 1 1 d R U
C30 C 0.7854(6) 0.0116(4) 1.1598(3) 0.0713(17) Uani 1 1 d . .
H30A H 0.8540 0.0484 1.1758 0.086 Uiso 1 1 d R U
C31 C 0.7685(5) -0.0089(3) 1.0870(3) 0.0516(12) Uani 1 1 d . .
H31A H 0.8275 0.0112 1.0526 0.062 Uiso 1 1 d R U
C32 C 0.1645(4) -0.1629(3) 1.1951(2) 0.0423(10) Uani 1 1 d . .
H32B H 0.0925 -0.1260 1.1943 0.064 Uiso 1 1 d R U
H32C H 0.2012 -0.1704 1.2454 0.064 Uiso 1 1 d 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
O3 Cd1 N2 102.23(13) . .
O3 Cd1 N1 93.32(13) . .
N2 Cd1 N1 164.35(13) . .
O3 Cd1 O8 124.07(13) . .
N2 Cd1 O8 83.84(14) . .
N1 Cd1 O8 85.93(14) . .
O3 Cd1 O5 82.39(11) . 1_455
N2 Cd1 O5 88.97(13) . 1_455
N1 Cd1 O5 94.98(13) . 1_455
O8 Cd1 O5 153.48(12) . 1_455
O3 Cd1 O2 135.59(11) . 1_455
N2 Cd1 O2 81.85(12) . 1_455
N1 Cd1 O2 88.39(12) . 1_455
O8 Cd1 O2 100.33(12) . 1_455
O5 Cd1 O2 53.29(10) 1_455 1_455
C17 N1 C14 116.8(4) . .
C17 N1 Cd1 119.7(3) . .
C14 N1 Cd1 123.0(3) . .
N2 C1 C2 123.3(4) . .
C1 N2 C5 117.3(4) . .
C1 N2 Cd1 123.9(3) . .
C5 N2 Cd1 117.9(3) . .
C3 C2 C1 119.7(4) . .
C13 O2 Cd1 89.0(2) . 1_655
C6 O3 Cd1 101.1(3) . .
C21 N3 C19 121.2(4) . .
C4 C3 C2 116.5(4) . .
C4 C3 C32 121.1(4) . 2_556
C2 C3 C32 122.4(4) . 2_556
C26 N4 C32 122.4(4) . .
C3 C4 C5 120.2(4) . .
N2 C5 C4 122.7(4) . .
C13 O5 Cd1 95.7(3) . 1_655
O4 C6 O3 122.1(4) . .
O4 C6 C7 119.7(4) . .
O3 C6 C7 118.1(4) . .
C12 C7 C8 120.0(4) . .
C12 C7 C6 119.3(4) . .
C8 C7 C6 120.7(4) . .
C7 C8 C9 119.3(4) . .
C10 C9 C8 119.7(4) . .
C10 C9 C13 120.2(4) . .
C8 C9 C13 120.1(4) . .
C11 C10 C9 120.9(4) . .
O6 C11 C10 123.8(4) . .
O6 C11 C12 117.1(4) . .
C10 C11 C12 119.0(4) . .
C11 C12 C7 121.1(4) . .
O5 C13 O2 121.2(4) . .
O5 C13 C9 118.6(4) . .
O2 C13 C9 120.2(4) . .
N1 C14 C15 123.1(4) . .
C14 C15 C18 119.9(4) . .
C17 C16 C18 119.8(4) . .
N1 C17 C16 123.3(4) . .
C15 C18 C16 117.1(4) . .
C15 C18 C19 119.7(4) . .
C16 C18 C19 123.2(4) . .
N3 C19 C18 114.3(4) . .
C31 C20 C27 118.1(4) . .
C31 C20 C23 123.4(4) . .
C27 C20 C23 118.5(4) . .
O7 C21 N3 121.5(4) . .
O7 C21 C23 123.9(4) . .
N3 C21 C23 114.6(4) . .
C23 C22 C24 121.2(4) . .
C22 C23 C20 119.4(4) . .
C22 C23 C21 118.0(4) . .
C20 C23 C21 122.5(4) . .
C25 C24 C22 120.4(4) . .
C24 C25 C27 120.1(4) . .
C24 C25 C26 118.5(4) . .
C27 C25 C26 121.4(4) . .
O9 C26 N4 123.4(4) . .
O9 C26 C25 120.8(4) . .
N4 C26 C25 115.7(4) . .
C25 C27 C28 121.0(4) . .
C25 C27 C20 119.8(4) . .
C28 C27 C20 119.2(4) . .
C29 C28 C27 120.5(5) . .
C28 C29 C30 120.3(5) . .
C31 C30 C29 121.0(5) . .
C30 C31 C20 120.7(5) . .
N4 C32 C3 109.3(3) . 2_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.292(3) .
Cd1 N2 2.297(4) .
Cd1 N1 2.324(4) .
Cd1 O8 2.368(3) .
Cd1 O5 2.375(3) 1_455
Cd1 O2 2.514(3) 1_455
N1 C17 1.334(5) .
N1 C14 1.344(6) .
C1 N2 1.308(6) .
C1 C2 1.384(7) .
N2 C5 1.334(5) .
C2 C3 1.383(6) .
O2 C13 1.264(5) .
O2 Cd1 2.514(3) 1_655
O3 C6 1.264(5) .
N3 C21 1.342(6) .
N3 C19 1.452(5) .
C3 C4 1.369(6) .
C3 C32 1.514(6) 2_556
N4 C26 1.319(6) .
N4 C32 1.456(6) .
C4 C5 1.381(6) .
O4 C6 1.247(6) .
O5 C13 1.257(5) .
O5 Cd1 2.375(3) 1_655
O6 C11 1.360(5) .
C6 C7 1.505(5) .
O7 C21 1.227(5) .
C7 C12 1.389(6) .
C7 C8 1.390(5) .
C8 C9 1.403(5) .
C9 C10 1.394(6) .
C9 C13 1.495(5) .
O9 C26 1.235(5) .
C10 C11 1.381(6) .
C11 C12 1.387(6) .
C14 C15 1.380(6) .
C15 C18 1.380(6) .
C16 C17 1.380(6) .
C16 C18 1.384(6) .
C18 C19 1.511(6) .
C20 C31 1.419(6) .
C20 C27 1.425(6) .
C20 C23 1.426(6) .
C21 C23 1.500(6) .
C22 C23 1.376(6) .
C22 C24 1.408(6) .
C24 C25 1.363(6) .
C25 C27 1.413(6) .
C25 C26 1.509(6) .
C27 C28 1.425(6) .
C28 C29 1.347(8) .
C29 C30 1.410(9) .
C30 C31 1.357(8) .
C32 C3 1.514(6) 2_546
