#------------------------------------------------------------------------------
#$Date: 2015-12-09 14:36:34 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171036 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/68/7036840.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_7036840
loop_
_publ_author_name
'Liu, Jian-Qiang'
'Li, X. F.'
'Gu, C. Y.'
'da Silva, Júlio C. S.'
'Barros, Amanda L.'
'Júnior, Severino Alves'
'Li, B. H.'
'Ren, Fei'
'Batten, Stuart R.'
'Soares, Thereza A.'
_publ_section_title
;
 Combined Experimental and Simulation Study of Large Nanocage-based
 Metal-Organic Frameworks for Drug Delivery
;
_journal_issue                   44
_journal_name_full               'Dalton Trans.'
_journal_page_first              19370
_journal_page_last               19382
_journal_paper_doi               10.1039/C5DT02171E
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'[Zn2 (C4 H9 N O) (C21 H9 N O8)], 1.75(C4 H9 N O)'
_chemical_formula_sum            'C32 H33.75 N3.75 O10.75 Zn2'
_chemical_formula_weight         773.62
_chemical_name_systematic        ?
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2015-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.4541(15)
_cell_length_b                   27.4541
_cell_length_c                   9.7375(5)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4575
_cell_measurement_theta_min      2.2192
_cell_volume                     7339.4(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            69414
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.219
_exptl_absorpt_coefficient_mu    1.366
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8429
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0742P)²+11.1633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                6482
_reflns_number_total             8429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02171e2.cif
_cod_data_source_block           zn_sq
_cod_original_cell_volume        7339.4(9)
_cod_database_code               7036840
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.875
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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
Zn1 Zn 0.43225(2) 0.03089(2) 0.94405(4) 0.02303(12) Uani 1 1 d . . . . .
Zn2 Zn 0.37540(2) 0.09299(2) 0.68999(4) 0.02840(12) Uani 1 1 d D . . . .
O1 O 0.42096(11) 0.10239(9) 0.9709(3) 0.0431(7) Uani 1 1 d . . . . .
O2 O 0.41239(11) 0.14464(10) 0.7763(3) 0.0438(7) Uani 1 1 d . . . . .
O3 O 0.42944(13) 0.32100(10) 0.7960(3) 0.0500(8) Uani 1 1 d . . . . .
O4 O 0.47712(11) 0.35525(9) 0.9551(3) 0.0429(7) Uani 1 1 d . . . . .
O5 O 0.56382(10) 0.01091(9) 1.2237(2) 0.0334(6) Uani 1 1 d . . . . .
O6 O 0.58741(12) -0.04095(10) 1.3870(3) 0.0456(7) Uani 1 1 d . . . . .
O7 O 0.56546(9) -0.00265(10) 1.8720(3) 0.0348(6) Uani 1 1 d . . . . .
O8 O 0.50612(9) 0.05031(10) 1.9206(2) 0.0329(6) Uani 1 1 d . . . . .
N1 N 0.50351(13) 0.17326(11) 1.3609(3) 0.0377(8) Uani 1 1 d . . . . .
C1 C 0.42470(14) 0.14060(14) 0.9015(4) 0.0339(8) Uani 1 1 d . . . . .
C2 C 0.44369(10) 0.18510(6) 0.9708(2) 0.0344(8) Uani 1 1 d G . . . .
C3 C 0.44253(10) 0.23001(8) 0.90493(18) 0.0342(8) Uani 1 1 d G . . . .
H3 H 0.4306 0.2324 0.8136 0.041 Uiso 1 1 calc R U . . .
C4 C 0.45886(10) 0.27147(6) 0.9727(2) 0.0348(9) Uani 1 1 d G . . . .
C5 C 0.47635(10) 0.26803(7) 1.1063(2) 0.0378(9) Uani 1 1 d G . . . .
H5 H 0.4875 0.2964 1.1526 0.045 Uiso 1 1 calc R U . . .
C6 C 0.47751(11) 0.22313(8) 1.17213(19) 0.0387(9) Uani 1 1 d G . . . .
C7 C 0.46118(11) 0.18166(6) 1.1044(2) 0.0397(9) Uani 1 1 d G . . . .
H7 H 0.4620 0.1510 1.1494 0.048 Uiso 1 1 calc R U . . .
C8 C 0.45547(15) 0.32035(13) 0.9030(4) 0.0346(9) Uani 1 1 d . . . . .
C9 C 0.49184(17) 0.21841(15) 1.3216(4) 0.0432(10) Uani 1 1 d . . . . .
C10 C 0.4908(2) 0.25720(17) 1.4115(5) 0.0654(16) Uani 1 1 d . . . . .
H10 H 0.4826 0.2890 1.3806 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5022(3) 0.24859(18) 1.5487(5) 0.079(2) Uani 1 1 d . . . . .
H11 H 0.5016 0.2745 1.6134 0.095 Uiso 1 1 calc R U . . .
C12 C 0.5143(2) 0.20215(17) 1.5898(5) 0.0642(16) Uani 1 1 d . . . . .
H12 H 0.5222 0.1956 1.6830 0.077 Uiso 1 1 calc R U . . .
C13 C 0.51489(17) 0.16500(14) 1.4931(4) 0.0395(10) Uani 1 1 d . . . . .
C14 C 0.52674(10) 0.11298(6) 1.5284(2) 0.0326(8) Uani 1 1 d G . . . .
C15 C 0.52589(9) 0.09711(7) 1.66392(18) 0.0324(8) Uani 1 1 d G . . . .
H15 H 0.5155 0.1185 1.7347 0.039 Uiso 1 1 calc R U . . .
C16 C 0.54022(9) 0.04989(8) 1.69584(15) 0.0267(7) Uani 1 1 d G . . . .
C17 C 0.55539(9) 0.01854(6) 1.5922(2) 0.0273(7) Uani 1 1 d G . . . .
H17 H 0.5652 -0.0137 1.6140 0.033 Uiso 1 1 calc R U . . .
C18 C 0.55624(9) 0.03441(7) 1.45671(17) 0.0257(7) Uani 1 1 d G . . . .
C19 C 0.54192(10) 0.08164(8) 1.42479(15) 0.0317(8) Uani 1 1 d G . . . .
H19 H 0.5425 0.0925 1.3322 0.038 Uiso 1 1 calc R U . . .
C20 C 0.53641(13) 0.03121(13) 1.8412(3) 0.0258(7) Uani 1 1 d . . . . .
C21 C 0.57038(13) -0.00124(13) 1.3467(3) 0.0289(8) Uani 1 1 d . . . . .
O9 O 0.3358(4) 0.1197(5) 0.5390(9) 0.072(2) Uani 0.5 1 d D U P A 1
N2 N 0.3087(5) 0.1394(4) 0.3291(12) 0.120(2) Uani 0.5 1 d D U P A 1
C22 C 0.3447(4) 0.1249(3) 0.4141(10) 0.080(3) Uani 0.5 1 d D U P A 1
C23 C 0.3931(4) 0.1159(6) 0.3524(14) 0.143(5) Uani 0.5 1 d D U P A 1
H23A H 0.3916 0.1223 0.2534 0.215 Uiso 0.5 1 calc R U P A 1
H23B H 0.4172 0.1375 0.3948 0.215 Uiso 0.5 1 calc R U P A 1
H23C H 0.4025 0.0819 0.3679 0.215 Uiso 0.5 1 calc R U P A 1
C24 C 0.2597(4) 0.1487(7) 0.3841(15) 0.151(5) Uani 0.5 1 d D U P A 1
H24A H 0.2381 0.1589 0.3094 0.227 Uiso 0.5 1 calc R U P A 1
H24B H 0.2470 0.1189 0.4262 0.227 Uiso 0.5 1 calc R U P A 1
H24C H 0.2614 0.1746 0.4533 0.227 Uiso 0.5 1 calc R U P A 1
C25 C 0.3158(6) 0.1466(6) 0.1799(12) 0.149(6) Uani 0.5 1 d D U P A 1
H25A H 0.2851 0.1571 0.1381 0.223 Uiso 0.5 1 calc R U P A 1
H25B H 0.3408 0.1715 0.1648 0.223 Uiso 0.5 1 calc R U P A 1
H25C H 0.3263 0.1159 0.1381 0.223 Uiso 0.5 1 calc R U P A 1
O9' O 0.3502(4) 0.1221(5) 0.5213(9) 0.072(2) Uani 0.5 1 d D . P A 2
N2' N 0.3082(5) 0.1330(4) 0.3303(11) 0.120(2) Uani 0.5 1 d D . P A 2
C22' C 0.3115(4) 0.1321(3) 0.4678(10) 0.080(3) Uani 0.5 1 d D . P A 2
C23' C 0.2669(4) 0.1433(6) 0.5532(14) 0.143(5) Uani 0.5 1 d D . P A 2
H23D H 0.2393 0.1504 0.4924 0.215 Uiso 0.5 1 calc R U P A 2
H23E H 0.2590 0.1151 0.6109 0.215 Uiso 0.5 1 calc R U P A 2
H23F H 0.2734 0.1716 0.6117 0.215 Uiso 0.5 1 calc R U P A 2
C24' C 0.3500(5) 0.1222(7) 0.2435(12) 0.151(5) Uani 0.5 1 d D . P A 2
H24D H 0.3726 0.1494 0.2574 0.227 Uiso 0.5 1 d R U P A 2
H24E H 0.3392 0.1217 0.1475 0.227 Uiso 0.5 1 d R U P A 2
H24F H 0.3664 0.0915 0.2654 0.227 Uiso 0.5 1 d R U P A 2
C25' C 0.2619(5) 0.1451(6) 0.2624(14) 0.149(6) Uani 0.5 1 d D . P A 2
H25D H 0.2663 0.1440 0.1626 0.223 Uiso 0.5 1 calc R U P A 2
H25E H 0.2370 0.1214 0.2896 0.223 Uiso 0.5 1 calc R U P A 2
H25F H 0.2516 0.1778 0.2898 0.223 Uiso 0.5 1 calc R U P 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'
Zn Zn 0.2839 1.4301 '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
O7 Zn1 O5 121.33(11) 5_658 5_657
O7 Zn1 O1 105.91(12) 5_658 .
O5 Zn1 O1 132.61(11) 5_657 .
O7 Zn1 O8 99.71(10) 5_658 1_554
O5 Zn1 O8 90.27(10) 5_657 1_554
O1 Zn1 O8 85.14(11) . 1_554
O7 Zn1 O4 86.81(11) 5_658 4
O5 Zn1 O4 92.05(12) 5_657 4
O1 Zn1 O4 86.62(12) . 4
O8 Zn1 O4 170.64(11) 1_554 4
O6 Zn2 O3 112.82(14) 5_657 4
O6 Zn2 O2 115.98(14) 5_657 .
O3 Zn2 O2 114.20(14) 4 .
O6 Zn2 O9' 99.5(4) 5_657 .
O3 Zn2 O9' 108.0(3) 4 .
O2 Zn2 O9' 104.5(5) . .
O6 Zn2 O9 106.2(4) 5_657 .
O3 Zn2 O9 95.3(3) 4 .
O2 Zn2 O9 109.9(5) . .
C1 O1 Zn1 137.5(3) . .
C1 O2 Zn2 119.5(3) . .
C8 O3 Zn2 129.5(3) . 3
C8 O4 Zn1 134.3(3) . 3
C21 O5 Zn1 128.2(2) . 5_657
C21 O6 Zn2 136.8(2) . 5_657
C20 O7 Zn1 122.1(2) . 5_658
C20 O8 Zn1 126.9(2) . 1_556
C9 N1 C13 119.1(3) . .
O1 C1 O2 124.7(4) . .
O1 C1 C2 118.2(3) . .
O2 C1 C2 117.1(3) . .
C3 C2 C7 120.0 . .
C3 C2 C1 120.7(2) . .
C7 C2 C1 119.3(2) . .
C2 C3 C4 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 C8 120.2(2) . .
C3 C4 C8 119.7(2) . .
C4 C5 C6 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 C9 118.1(2) . .
C5 C6 C9 121.7(2) . .
C6 C7 C2 120.0 . .
O4 C8 O3 126.9(3) . .
O4 C8 C4 118.4(3) . .
O3 C8 C4 114.8(3) . .
N1 C9 C10 122.6(4) . .
N1 C9 C6 114.7(3) . .
C10 C9 C6 122.7(3) . .
C9 C10 C11 118.3(4) . .
C12 C11 C10 119.3(4) . .
C11 C12 C13 119.1(4) . .
N1 C13 C12 121.5(4) . .
N1 C13 C14 115.4(3) . .
C12 C13 C14 123.0(3) . .
C15 C14 C19 120.0 . .
C15 C14 C13 120.72(19) . .
C19 C14 C13 119.1(2) . .
C14 C15 C16 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 C20 119.42(18) . .
C15 C16 C20 120.47(18) . .
C16 C17 C18 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 C21 118.50(19) . .
C19 C18 C21 121.43(19) . .
C18 C19 C14 120.0 . .
O8 C20 O7 125.7(3) . .
O8 C20 C16 118.9(3) . .
O7 C20 C16 115.4(3) . .
O6 C21 O5 125.8(3) . .
O6 C21 C18 116.2(3) . .
O5 C21 C18 118.0(3) . .
C22 O9 Zn2 131.5(7) . .
C22 N2 C24 119.8(10) . .
C22 N2 C25 123.0(11) . .
C24 N2 C25 117.2(8) . .
O9 C22 N2 119.3(10) . .
O9 C22 C23 123.5(8) . .
N2 C22 C23 117.3(10) . .
C22' O9' Zn2 139.7(7) . .
C22' N2' C24' 121.4(10) . .
C22' N2' C25' 120.8(11) . .
C24' N2' C25' 117.8(8) . .
O9' C22' N2' 119.5(10) . .
O9' C22' C23' 121.3(8) . .
N2' C22' C23' 119.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.953(2) 5_658
Zn1 O5 1.999(2) 5_657
Zn1 O1 2.004(3) .
Zn1 O8 2.110(3) 1_554
Zn1 O4 2.128(3) 4
Zn2 O6 1.909(3) 5_657
Zn2 O3 1.917(3) 4
Zn2 O2 1.936(3) .
Zn2 O9' 1.953(6) .
Zn2 O9 1.969(6) .
O1 C1 1.252(5) .
O2 C1 1.270(5) .
O3 C8 1.263(5) .
O3 Zn2 1.917(3) 3
O4 C8 1.237(5) .
O4 Zn1 2.128(3) 3
O5 C21 1.256(4) .
O5 Zn1 1.999(2) 5_657
O6 C21 1.250(4) .
O6 Zn2 1.909(3) 5_657
O7 C20 1.261(4) .
O7 Zn1 1.953(2) 5_658
O8 C20 1.251(4) .
O8 Zn1 2.110(3) 1_556
N1 C9 1.336(5) .
N1 C13 1.344(5) .
C1 C2 1.490(4) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C8 1.507(4) .
C5 C6 1.3900 .
C6 C7 1.3900 .
C6 C9 1.513(4) .
C9 C10 1.379(6) .
C10 C11 1.392(6) .
C11 C12 1.377(7) .
C12 C13 1.388(6) .
C13 C14 1.504(4) .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C16 C20 1.509(3) .
C17 C18 1.3900 .
C18 C19 1.3900 .
C18 C21 1.502(4) .
O9 C22 1.248(8) .
N2 C22 1.350(9) .
N2 C24 1.468(9) .
N2 C25 1.478(9) .
C22 C23 1.479(8) .
O9' C22' 1.215(8) .
N2' C22' 1.342(9) .
N2' C24' 1.456(9) .
N2' C25' 1.469(9) .
C22' C23' 1.513(8) .
