#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:19:06 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514501.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_4514501
loop_
_publ_author_name
'Xing, Kai'
'Fan, Ruiqing'
'Gai, Shuang'
'Zheng, Xubin'
'Wang, Ping'
'Yang, Yulin'
_publ_section_title
;
 Europium-Functionalized Flexible Luminescent Zeolite-like Supramolecular
 Assembly for Ratiometric Anthrax Biomarker Determination.
;
_journal_issue                   39
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              36081
_journal_page_last               36089
_journal_paper_doi               10.1021/acsami.9b11650
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C46 H40 Cd2 N8 O16'
_chemical_formula_weight         1185.66
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.207(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.178(3)
_cell_length_b                   19.687(7)
_cell_length_c                   12.828(5)
_cell_measurement_reflns_used    5135
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.48
_cell_volume                     2281.2(14)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16899
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_correction_T_min  0.7505
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+0.5287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                3765
_reflns_number_total             4537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b11650_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2281.0(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4514501
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.71815(2) 0.010189(10) 0.142716(16) 0.03655(9) Uani 1 1 d .
O1 O 0.9676(3) 0.00291(11) 0.22109(19) 0.0541(6) Uani 1 1 d .
O2 O 0.8068(3) -0.04823(12) 0.30092(18) 0.0574(6) Uani 1 1 d .
O3 O 0.6348(4) -0.13749(12) 0.0719(2) 0.0790(9) Uani 1 1 d .
O4 O 0.7111(2) -0.04934(9) -0.00798(15) 0.0427(5) Uani 1 1 d .
O5 O 0.9845(3) -0.26453(11) -0.35953(18) 0.0600(6) Uani 1 1 d .
H5 H 1.0196 -0.2943 -0.3924 0.090 Uiso 1 1 calc R
O6 O 0.9067(3) -0.35360(11) -0.27818(19) 0.0590(6) Uani 1 1 d .
O7 O 0.4823(2) -0.01500(10) 0.16754(18) 0.0473(5) Uani 1 1 d .
H7A H 0.4206 -0.0001 0.1152 0.071 Uiso 1 1 d R
H7C H 0.4728 -0.0578 0.1719 0.071 Uiso 1 1 d R
O8 O 0.6346(3) -0.12188(15) 0.4179(2) 0.0872(9) Uani 1 1 d .
H8B H 0.5424 -0.1300 0.4110 0.131 Uiso 1 1 d R
H8E H 0.6636 -0.1011 0.4759 0.131 Uiso 1 1 d R
N1 N 0.8017(3) 0.09593(11) 0.03050(18) 0.0350(5) Uani 1 1 d .
N2 N 0.9254(3) 0.20162(13) -0.0693(2) 0.0483(7) Uani 1 1 d .
N3 N 0.6738(3) 0.11998(12) 0.20335(18) 0.0366(5) Uani 1 1 d .
C1 C 0.8769(3) 0.08454(15) -0.0484(2) 0.0410(7) Uani 1 1 d .
H1A H 0.8884 0.0402 -0.0706 0.049 Uiso 1 1 calc R
C2 C 0.9376(4) 0.13709(16) -0.0969(3) 0.0476(8) Uani 1 1 d .
H2B H 0.9891 0.1271 -0.1512 0.057 Uiso 1 1 calc R
C3 C 0.8510(3) 0.21278(15) 0.0088(2) 0.0433(7) Uani 1 1 d .
H3A H 0.8398 0.2573 0.0303 0.052 Uiso 1 1 calc R
C4 C 0.7893(3) 0.16096(13) 0.0598(2) 0.0343(6) Uani 1 1 d .
C5 C 0.7140(3) 0.17329(14) 0.1502(2) 0.0360(6) Uani 1 1 d .
C6 C 0.6798(4) 0.23402(15) 0.1957(3) 0.0488(8) Uani 1 1 d .
H6A H 0.6963 0.2779 0.1737 0.059 Uiso 1 1 calc R
C7 C 0.6164(4) 0.21503(16) 0.2800(3) 0.0511(8) Uani 1 1 d .
H7B H 0.5815 0.2442 0.3271 0.061 Uiso 1 1 calc R
N4 N 0.6134(3) 0.14680(12) 0.28289(18) 0.0398(6) Uani 1 1 d .
C8 C 0.5756(3) 0.10390(17) 0.3668(2) 0.0464(8) Uani 1 1 d .
H8A H 0.5334 0.0618 0.3358 0.070 Uiso 1 1 calc R
H8C H 0.5005 0.1266 0.3985 0.070 Uiso 1 1 calc R
C9 C 1.2939(3) -0.08741(14) 0.5472(2) 0.0372(6) Uani 1 1 d .
C10 C 1.3192(4) -0.05029(16) 0.4607(3) 0.0486(8) Uani 1 1 d .
H10A H 1.4152 -0.0370 0.4566 0.058 Uiso 1 1 calc R
C11 C 1.2047(4) -0.03269(16) 0.3804(3) 0.0483(8) Uani 1 1 d .
H11A H 1.2242 -0.0074 0.3232 0.058 Uiso 1 1 calc R
C12 C 1.0618(3) -0.05230(14) 0.3844(2) 0.0376(7) Uani 1 1 d .
C13 C 1.0354(3) -0.09068(16) 0.4699(2) 0.0445(7) Uani 1 1 d .
H13A H 0.9394 -0.1047 0.4728 0.053 Uiso 1 1 calc R
C14 C 1.1503(3) -0.10860(16) 0.5515(2) 0.0442(7) Uani 1 1 d .
H14A H 1.1313 -0.1345 0.6082 0.053 Uiso 1 1 calc R
C15 C 0.9370(4) -0.03149(15) 0.2972(2) 0.0414(7) Uani 1 1 d .
C16 C 0.8447(3) -0.24364(14) -0.2240(2) 0.0382(6) Uani 1 1 d .
C17 C 0.8632(4) -0.17371(15) -0.2304(2) 0.0439(7) Uani 1 1 d .
H17A H 0.9129 -0.1557 -0.2813 0.053 Uiso 1 1 calc R
C18 C 0.8079(3) -0.13100(15) -0.1612(2) 0.0417(7) Uani 1 1 d .
H18A H 0.8209 -0.0843 -0.1656 0.050 Uiso 1 1 calc R
C19 C 0.7328(3) -0.15752(13) -0.0849(2) 0.0342(6) Uani 1 1 d .
C20 C 0.7113(3) -0.22754(14) -0.0811(2) 0.0432(7) Uani 1 1 d .
H20A H 0.6598 -0.2457 -0.0314 0.052 Uiso 1 1 calc R
C21 C 0.7657(3) -0.27001(15) -0.1504(2) 0.0434(7) Uani 1 1 d .
H21A H 0.7495 -0.3166 -0.1480 0.052 Uiso 1 1 calc R
C22 C 0.6866(3) -0.11293(13) -0.0019(2) 0.0385(7) Uani 1 1 d .
C23 C 0.9136(3) -0.29282(15) -0.2898(2) 0.0426(7) 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
O4 Cd1 O7 97.01(8) . .
O4 Cd1 O1 102.39(8) . .
O7 Cd1 O1 143.40(8) . .
O4 Cd1 O2 116.08(9) . .
O7 Cd1 O2 88.01(8) . .
O1 Cd1 O2 55.60(8) . .
O4 Cd1 N3 141.28(7) . .
O7 Cd1 N3 86.00(8) . .
O1 Cd1 N3 97.33(8) . .
O2 Cd1 N3 102.57(9) . .
O4 Cd1 N1 79.46(8) . .
O7 Cd1 N1 129.52(8) . .
O1 Cd1 N1 84.81(8) . .
O2 Cd1 N1 139.00(8) . .
N3 Cd1 N1 69.47(8) . .
O4 Cd1 C15 112.22(8) . .
O7 Cd1 C15 115.55(9) . .
O1 Cd1 C15 27.94(9) . .
O2 Cd1 C15 27.67(9) . .
N3 Cd1 C15 100.77(9) . .
N1 Cd1 C15 112.08(9) . .
C15 O1 Cd1 91.77(19) . .
C15 O2 Cd1 91.45(19) . .
C22 O4 Cd1 115.87(18) . .
C23 O5 H5 109.5 . .
Cd1 O7 H7A 109.1 . .
Cd1 O7 H7C 109.4 . .
H7A O7 H7C 109.5 . .
H8B O8 H8E 109.5 . .
C1 N1 C4 116.8(2) . .
C1 N1 Cd1 126.13(18) . .
C4 N1 Cd1 116.42(18) . .
C3 N2 C2 116.0(3) . .
C5 N3 N4 105.4(2) . .
C5 N3 Cd1 118.15(18) . .
N4 N3 Cd1 136.47(18) . .
N1 C1 C2 121.3(3) . .
N1 C1 H1A 119.3 . .
C2 C1 H1A 119.3 . .
N2 C2 C1 122.6(3) . .
N2 C2 H2B 118.7 . .
C1 C2 H2B 118.7 . .
N2 C3 C4 122.8(3) . .
N2 C3 H3A 118.6 . .
C4 C3 H3A 118.6 . .
N1 C4 C3 120.5(3) . .
N1 C4 C5 116.9(2) . .
C3 C4 C5 122.6(3) . .
N3 C5 C6 110.9(3) . .
N3 C5 C4 118.8(2) . .
C6 C5 C4 130.2(3) . .
C7 C6 C5 104.9(3) . .
C7 C6 H6A 127.6 . .
C5 C6 H6A 127.6 . .
N4 C7 C6 108.0(3) . .
N4 C7 H7B 126.0 . .
C6 C7 H7B 126.0 . .
C7 N4 N3 110.9(2) . .
C7 N4 C8 127.5(3) . .
N3 N4 C8 120.9(2) . .
N4 C8 C9 113.7(2) . 3_756
N4 C8 H8A 108.8 . .
C9 C8 H8A 108.8 3_756 .
N4 C8 H8C 108.8 . .
C9 C8 H8C 108.8 3_756 .
H8A C8 H8C 107.7 . .
C10 C9 C14 119.0(3) . .
C10 C9 C8 118.3(3) . 3_756
C14 C9 C8 122.7(3) . 3_756
C9 C10 C11 121.2(3) . .
C9 C10 H10A 119.4 . .
C11 C10 H10A 119.4 . .
C10 C11 C12 120.4(3) . .
C10 C11 H11A 119.8 . .
C12 C11 H11A 119.8 . .
C11 C12 C13 118.9(3) . .
C11 C12 C15 119.9(3) . .
C13 C12 C15 121.2(3) . .
C12 C13 C14 121.1(3) . .
C12 C13 H13A 119.5 . .
C14 C13 H13A 119.5 . .
C9 C14 C13 119.4(3) . .
C9 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
O2 C15 O1 121.1(3) . .
O2 C15 C12 120.4(3) . .
O1 C15 C12 118.5(3) . .
O2 C15 Cd1 60.88(16) . .
O1 C15 Cd1 60.29(17) . .
C12 C15 Cd1 178.0(2) . .
C21 C16 C17 119.6(3) . .
C21 C16 C23 117.7(3) . .
C17 C16 C23 122.6(3) . .
C18 C17 C16 120.0(3) . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 120.4(3) . .
C17 C18 H18A 119.8 . .
C19 C18 H18A 119.8 . .
C18 C19 C20 119.0(3) . .
C18 C19 C22 121.1(2) . .
C20 C19 C22 119.7(3) . .
C21 C20 C19 120.5(3) . .
C21 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C20 C21 C16 120.3(3) . .
C20 C21 H21A 119.8 . .
C16 C21 H21A 119.8 . .
O3 C22 O4 121.9(3) . .
O3 C22 C19 120.9(2) . .
O4 C22 C19 117.1(2) . .
O6 C23 O5 123.0(3) . .
O6 C23 C16 122.3(3) . .
O5 C23 C16 114.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.252(2) .
Cd1 O7 2.297(2) .
Cd1 O1 2.336(3) .
Cd1 O2 2.349(2) .
Cd1 N3 2.357(2) .
Cd1 N1 2.429(2) .
Cd1 C15 2.688(3) .
O1 C15 1.260(4) .
O2 C15 1.249(4) .
O3 C22 1.231(3) .
O4 C22 1.277(3) .
O5 C23 1.319(4) .
O5 H5 0.8200 .
O6 C23 1.209(4) .
O7 H7A 0.8500 .
O7 H7C 0.8501 .
O8 H8B 0.8500 .
O8 H8E 0.8500 .
N1 C1 1.341(3) .
N1 C4 1.345(3) .
N2 C3 1.328(4) .
N2 C2 1.329(4) .
N3 C5 1.338(4) .
N3 N4 1.352(3) .
C1 C2 1.375(4) .
C1 H1A 0.9300 .
C2 H2B 0.9300 .
C3 C4 1.386(4) .
C3 H3A 0.9300 .
C4 C5 1.472(4) .
C5 C6 1.391(4) .
C6 C7 1.367(4) .
C6 H6A 0.9300 .
C7 N4 1.344(4) .
C7 H7B 0.9300 .
N4 C8 1.457(4) .
C8 C9 1.513(4) 3_756
C8 H8A 0.9700 .
C8 H8C 0.9700 .
C9 C10 1.383(4) .
C9 C14 1.392(4) .
C9 C8 1.513(4) 3_756
C10 C11 1.379(4) .
C10 H10A 0.9300 .
C11 C12 1.377(4) .
C11 H11A 0.9300 .
C12 C13 1.388(4) .
C12 C15 1.509(4) .
C13 C14 1.393(4) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C16 C21 1.388(4) .
C16 C17 1.392(4) .
C16 C23 1.497(4) .
C17 C18 1.383(4) .
C17 H17A 0.9300 .
C18 C19 1.395(4) .
C18 H18A 0.9300 .
C19 C20 1.395(4) .
C19 C22 1.498(4) .
C20 C21 1.377(4) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
