#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/38/4343894.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_4343894
loop_
_publ_author_name
'Wen, Lili'
'Zheng, Xiaofang'
'Lv, Kangle'
'Wang, Chenggang'
'Xu, Xiaoyue'
_publ_section_title
;
 Two Amino-Decorated Metal-Organic Frameworks for Highly Selective and
 Quantitatively Sensing of Hg(II) and Cr(VI) in Aqueous Solution.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7133
_journal_page_last               7135
_journal_paper_doi               10.1021/acs.inorgchem.5b00098
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C23 H16 Cd N7 O4'
_chemical_formula_weight         566.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.614(3)
_cell_length_b                   13.7299(15)
_cell_length_c                   20.772(2)
_cell_measurement_temperature    273(2)
_cell_volume                     6734.7(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8062
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.425
_refine_diff_density_min         -3.101
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         8062
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0610
_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)+(0.1168P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                5367
_reflns_number_total             8062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00098_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343893--4343894.cif.
;
_cod_original_cell_volume        6734.4(13)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4343894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 1.16490(17) 0.3940(3) 0.6006(2) 0.0463(10) Uani 1 1 d . . .
C10 C 1.2140(2) 0.4436(4) 0.6150(3) 0.0673(18) Uani 1 1 d . . .
H10 H 1.2470 0.4143 0.6297 0.081 Uiso 1 1 calc R . .
C9 C 1.1306(2) 0.4625(3) 0.5779(2) 0.0468(12) Uani 1 1 d . . .
H9 H 1.0941 0.4503 0.5629 0.056 Uiso 1 1 calc R . .
C11 C 1.2079(2) 0.5403(4) 0.6049(3) 0.0687(18) Uani 1 1 d . . .
H11 H 1.2342 0.5890 0.6135 0.082 Uiso 1 1 calc R . .
N6 N 1.15445(15) 0.5515(3) 0.5790(2) 0.0404(9) Uani 1 1 d . . .
C1 C 0.8058(3) 0.7888(4) 0.5164(3) 0.0619(16) Uani 1 1 d . . .
C2 C 0.7796(2) 0.7775(4) 0.5821(2) 0.0502(13) Uani 1 1 d . A .
C3 C 0.8136(3) 0.7703(5) 0.6383(3) 0.0697(19) Uani 1 1 d D . .
C4 C 0.7872(3) 0.7596(6) 0.6981(3) 0.0753(19) Uani 1 1 d . A .
H4 H 0.8090 0.7563 0.7353 0.090 Uiso 1 1 calc R . .
C5 C 0.7023(3) 0.7407(3) 0.7683(2) 0.0453(11) Uani 1 1 d . . .
C6 C 0.7290(2) 0.7539(4) 0.7024(2) 0.0462(12) Uani 1 1 d . . .
C7 C 0.6972(3) 0.7507(5) 0.6481(3) 0.0628(15) Uani 1 1 d D A .
C8 C 0.7232(3) 0.7640(4) 0.5879(3) 0.0606(15) Uani 1 1 d . . .
H8 H 0.7009 0.7636 0.5509 0.073 Uiso 1 1 calc R A .
C12 C 0.9711(2) 0.7696(3) 0.4469(2) 0.0473(11) Uani 1 1 d . . .
H12 H 0.9592 0.8091 0.4807 0.057 Uiso 1 1 calc R . .
C13 C 0.9724(2) 0.6913(4) 0.3579(3) 0.0576(14) Uani 1 1 d . . .
H13 H 0.9616 0.6661 0.3182 0.069 Uiso 1 1 calc R . .
C14 C 1.0227(3) 0.6744(5) 0.3872(3) 0.0679(17) Uani 1 1 d . . .
H14 H 1.0522 0.6361 0.3715 0.081 Uiso 1 1 calc R . .
C15 C 1.0637(2) 0.7257(3) 0.4928(2) 0.0409(10) Uani 1 1 d . . .
C16 C 1.0888(2) 0.6398(3) 0.5113(2) 0.0429(10) Uani 1 1 d . . .
H16 H 1.0794 0.5816 0.4909 0.052 Uiso 1 1 calc R . .
C17 C 1.1285(2) 0.6407(3) 0.5607(2) 0.0417(10) Uani 1 1 d . . .
C18 C 1.1431(2) 0.7265(3) 0.5914(3) 0.0409(11) Uani 1 1 d . . .
H18 H 1.1706 0.7272 0.6234 0.049 Uiso 1 1 calc R . .
C19 C 1.1154(2) 0.8121(3) 0.5732(2) 0.0416(11) Uani 1 1 d . . .
C20 C 1.0766(2) 0.8140(3) 0.5233(2) 0.0457(11) Uani 1 1 d . . .
H20 H 1.0597 0.8720 0.5103 0.055 Uiso 1 1 calc R . .
C21 C 1.1367(3) 0.9107(4) 0.6719(2) 0.0597(14) Uani 1 1 d . . .
H21 H 1.1350 0.8621 0.7029 0.072 Uiso 1 1 calc R . .
C22 C 1.1466(2) 1.0049(4) 0.6811(2) 0.0529(14) Uani 1 1 d . . .
H22 H 1.1529 1.0334 0.7211 0.063 Uiso 1 1 calc R . .
C23 C 1.1367(2) 0.9896(3) 0.5764(2) 0.0452(11) Uani 1 1 d . . .
H23 H 1.1352 1.0028 0.5325 0.054 Uiso 1 1 calc R . .
Cd1 Cd 0.843474(13) 0.775170(19) 0.389257(15) 0.03175(13) Uani 1 1 d . . .
N1 N 0.94013(19) 0.7504(3) 0.39527(19) 0.0460(10) Uani 1 1 d . . .
N2 N 1.02199(17) 0.7247(2) 0.44473(19) 0.0399(9) Uani 1 1 d . . .
N3 N 1.12948(19) 0.9005(3) 0.60517(18) 0.0446(9) Uani 1 1 d . . .
N4 N 1.14633(17) 1.0546(3) 0.62403(19) 0.0449(10) Uani 1 1 d . . .
O1 O 0.7746(2) 0.7828(3) 0.46758(16) 0.0631(11) Uani 1 1 d . . .
O2 O 0.8561(2) 0.8014(5) 0.5108(2) 0.0976(18) Uani 1 1 d . . .
O3 O 0.64879(19) 0.7408(3) 0.7745(2) 0.0680(12) Uani 1 1 d . . .
O4 O 0.73411(17) 0.7322(3) 0.81582(17) 0.0538(9) Uani 1 1 d . . .
N7 N 0.8707(5) 0.7644(10) 0.6360(5) 0.103(4) Uani 0.570(9) 1 d PD A 1
H7A H 0.8897 0.7543 0.6707 0.124 Uiso 0.570(9) 1 calc PR A 1
H7B H 0.8881 0.7707 0.5998 0.124 Uiso 0.570(9) 1 calc PR A 1
N7' N 0.6427(6) 0.7200(13) 0.6500(7) 0.103(4) Uani 0.430(9) 1 d PD A 2
H7C H 0.6279 0.7023 0.6859 0.124 Uiso 0.430(9) 1 calc PR A 2
H7D H 0.6230 0.7183 0.6152 0.124 Uiso 0.430(9) 1 calc PR A 2
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
C9 N5 C10 104.0(4) . .
C9 N5 Cd1 133.1(3) . 5_766
C10 N5 Cd1 122.8(3) . 5_766
C11 C10 N5 111.2(5) . .
C11 C10 H10 124.4 . .
N5 C10 H10 124.4 . .
N5 C9 N6 112.4(4) . .
N5 C9 H9 123.8 . .
N6 C9 H9 123.8 . .
C10 C11 N6 105.5(5) . .
C10 C11 H11 127.2 . .
N6 C11 H11 127.2 . .
C9 N6 C11 106.7(4) . .
C9 N6 C17 126.7(4) . .
C11 N6 C17 126.5(4) . .
O2 C1 O1 120.7(6) . .
O2 C1 C2 120.3(6) . .
O1 C1 C2 119.0(6) . .
C8 C2 C3 118.3(5) . .
C8 C2 C1 119.9(6) . .
C3 C2 C1 121.4(6) . .
N7 C3 C4 118.1(7) . .
N7 C3 C2 122.6(6) . .
C4 C3 C2 119.0(6) . .
C6 C4 C3 120.6(6) . .
C6 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
O4 C5 O3 121.3(5) . .
O4 C5 C6 118.4(5) . .
O3 C5 C6 120.3(5) . .
O4 C5 Cd1 60.3(3) . 4_665
O3 C5 Cd1 61.0(3) . 4_665
C6 C5 Cd1 177.3(4) . 4_665
C7 C6 C4 120.0(5) . .
C7 C6 C5 121.0(5) . .
C4 C6 C5 118.7(5) . .
N7' C7 C6 120.8(7) . .
N7' C7 C8 118.8(8) . .
C6 C7 C8 119.6(6) . .
C2 C8 C7 121.9(6) . .
C2 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
N1 C12 N2 111.9(4) . .
N1 C12 H12 124.0 . .
N2 C12 H12 124.0 . .
C14 C13 N1 109.8(5) . .
C14 C13 H13 125.1 . .
N1 C13 H13 125.1 . .
C13 C14 N2 106.9(5) . .
C13 C14 H14 126.5 . .
N2 C14 H14 126.5 . .
C16 C15 C20 121.5(4) . .
C16 C15 N2 119.6(4) . .
C20 C15 N2 118.8(4) . .
C15 C16 C17 119.3(4) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C18 C17 C16 121.1(4) . .
C18 C17 N6 120.2(4) . .
C16 C17 N6 118.7(4) . .
C17 C18 C19 118.3(5) . .
C17 C18 H18 120.8 . .
C19 C18 H18 120.8 . .
C20 C19 C18 121.9(4) . .
C20 C19 N3 119.3(4) . .
C18 C19 N3 118.7(4) . .
C19 C20 C15 117.7(4) . .
C19 C20 H20 121.1 . .
C15 C20 H20 121.1 . .
C22 C21 N3 105.1(4) . .
C22 C21 H21 127.4 . .
N3 C21 H21 127.4 . .
C21 C22 N4 111.1(4) . .
C21 C22 H22 124.5 . .
N4 C22 H22 124.5 . .
N4 C23 N3 106.9(4) . .
N4 C23 H23 126.6 . .
N3 C23 H23 126.6 . .
O1 Cd1 N1 131.77(14) . .
O1 Cd1 N5 85.52(14) . 5_766
N1 Cd1 N5 86.14(15) . 5_766
O1 Cd1 N4 96.28(14) . 5_776
N1 Cd1 N4 92.92(15) . 5_776
N5 Cd1 N4 178.17(15) 5_766 5_776
O1 Cd1 O4 84.90(15) . 4_664
N1 Cd1 O4 141.87(14) . 4_664
N5 Cd1 O4 87.16(13) 5_766 4_664
N4 Cd1 O4 92.61(13) 5_776 4_664
O1 Cd1 O3 139.40(15) . 4_664
N1 Cd1 O3 88.00(15) . 4_664
N5 Cd1 O3 90.29(16) 5_766 4_664
N4 Cd1 O3 88.10(15) 5_776 4_664
O4 Cd1 O3 54.53(14) 4_664 4_664
O1 Cd1 O2 51.79(15) . .
N1 Cd1 O2 81.51(15) . .
N5 Cd1 O2 93.47(19) 5_766 .
N4 Cd1 O2 87.95(18) 5_776 .
O4 Cd1 O2 136.39(14) 4_664 .
O3 Cd1 O2 168.59(17) 4_664 .
O1 Cd1 C5 111.83(16) . 4_664
N1 Cd1 C5 115.29(16) . 4_664
N5 Cd1 C5 88.30(14) 5_766 4_664
N4 Cd1 C5 90.67(13) 5_776 4_664
O4 Cd1 C5 26.95(15) 4_664 4_664
O3 Cd1 C5 27.59(14) 4_664 4_664
O2 Cd1 C5 163.19(17) . 4_664
C12 N1 C13 105.8(4) . .
C12 N1 Cd1 124.0(4) . .
C13 N1 Cd1 127.7(3) . .
C12 N2 C14 105.6(4) . .
C12 N2 C15 126.6(4) . .
C14 N2 C15 127.7(4) . .
C23 N3 C21 109.0(4) . .
C23 N3 C19 125.9(4) . .
C21 N3 C19 125.1(4) . .
C23 N4 C22 107.9(4) . .
C23 N4 Cd1 125.7(3) . 5_776
C22 N4 Cd1 126.4(3) . 5_776
C1 O1 Cd1 99.1(4) . .
C1 O2 Cd1 87.6(4) . .
C5 O3 Cd1 91.4(3) . 4_665
C5 O4 Cd1 92.8(3) . 4_665
C3 N7 H7A 120.0 . .
C3 N7 H7B 120.0 . .
H7A N7 H7B 120.0 . .
C7 N7' H7C 120.0 . .
C7 N7' H7D 120.0 . .
H7C N7' H7D 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 C9 1.328(6) .
N5 C10 1.376(6) .
N5 Cd1 2.341(4) 5_766
C10 C11 1.352(7) .
C10 H10 0.9300 .
C9 N6 1.346(6) .
C9 H9 0.9300 .
C11 N6 1.380(6) .
C11 H11 0.9300 .
N6 C17 1.421(5) .
C1 O2 1.208(8) .
C1 O1 1.255(7) .
C1 C2 1.506(7) .
C2 C8 1.352(8) .
C2 C3 1.421(9) .
C3 N7 1.352(14) .
C3 C4 1.397(8) .
C4 C6 1.378(9) .
C4 H4 0.9300 .
C5 O4 1.245(6) .
C5 O3 1.271(6) .
C5 C6 1.518(6) .
C5 Cd1 2.744(5) 4_665
C6 C7 1.357(7) .
C7 N7' 1.353(14) .
C7 C8 1.405(8) .
C8 H8 0.9300 .
C12 N1 1.325(6) .
C12 N2 1.351(6) .
C12 H12 0.9300 .
C13 C14 1.356(8) .
C13 N1 1.357(7) .
C13 H13 0.9300 .
C14 N2 1.381(6) .
C14 H14 0.9300 .
C15 C16 1.375(6) .
C15 C20 1.402(6) .
C15 N2 1.403(6) .
C16 C17 1.389(6) .
C16 H16 0.9300 .
C17 C18 1.383(6) .
C18 C19 1.398(6) .
C18 H18 0.9300 .
C19 C20 1.383(6) .
C19 N3 1.424(5) .
C20 H20 0.9300 .
C21 C22 1.328(7) .
C21 N3 1.403(6) .
C21 H21 0.9300 .
C22 N4 1.367(6) .
C22 H22 0.9300 .
C23 N4 1.351(5) .
C23 N3 1.372(6) .
C23 H23 0.9300 .
Cd1 O1 2.303(4) .
Cd1 N1 2.311(4) .
Cd1 N5 2.341(4) 5_766
Cd1 N4 2.366(4) 5_776
Cd1 O4 2.386(4) 4_664
Cd1 O3 2.401(5) 4_664
Cd1 O2 2.568(5) .
Cd1 C5 2.744(5) 4_664
N4 Cd1 2.366(4) 5_776
O3 Cd1 2.401(5) 4_665
O4 Cd1 2.386(4) 4_665
N7 H7A 0.8600 .
N7 H7B 0.8600 .
N7' H7C 0.8600 .
N7' H7D 0.8600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.757 0.007 0.250 1430 31 ' '
2 0.755 -0.009 0.750 1422 31 ' '
