#------------------------------------------------------------------------------
#$Date: 2015-12-09 14:36:34 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171036 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/68/7036839.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_7036839
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
'Cu2 (H2 O)2 (C21 H17 N O8), 2.222(C4 H9 N O)'
_chemical_formula_sum            'C29.89 H41 Cu2 N3.22 O12.22'
_chemical_formula_weight         768.07
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_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                120
_cell_formula_units_Z            9
_cell_length_a                   18.6342(14)
_cell_length_b                   18.6342
_cell_length_c                   37.709(3)
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3361
_cell_measurement_theta_min      2.5806
_cell_volume                     11339.6(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            23422
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_description       prism
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   none
_exptl_transmission_factor_min   none
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00052(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0485
_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)+(0.0572P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                2226
_reflns_number_total             3154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02171e2.cif
_cod_data_source_block           cu
_cod_original_cell_volume        11339.7(19)
_cod_database_code               7036839
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.856
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
Cu1 Cu 0.85619(2) 0.71239(3) 0.13782(2) 0.03326(19) Uani 1 2 d S T P . .
O1 O 0.88984(14) 0.63392(12) 0.12274(5) 0.0520(6) Uani 1 1 d . . . . .
O2 O 0.85093(14) 0.55579(12) 0.17124(5) 0.0500(6) Uani 1 1 d . . . . .
O1w O 0.88957(13) 0.7791(3) 0.08942(9) 0.0830(12) Uani 1 2 d S T P . .
H1w H 0.8546 0.7935 0.0844 0.125 Uiso 0.5 1 calc R U P . .
C1 C 0.87865(18) 0.57293(17) 0.14039(8) 0.0425(7) Uani 1 1 d . . . . .
C2 C 0.89843(19) 0.51311(18) 0.12314(8) 0.0461(7) Uani 1 1 d . . . . .
C3 C 0.8841(3) 0.44205(14) 0.14077(11) 0.0450(10) Uani 1 2 d S T P . .
C4 C 0.9282(2) 0.52800(19) 0.08868(8) 0.0566(9) Uani 1 1 d . . . . .
H4 H 0.9385 0.5764 0.0772 0.068 Uiso 1 1 calc R U . . .
C5 C 0.9428(3) 0.47141(17) 0.07121(12) 0.0636(15) Uani 1 2 d DS T P A .
C6 C 0.9733(4) 0.48664(19) 0.03481(9) 0.0720(17) Uani 1 2 d DS T P . .
C7 C 0.9513(7) 0.5312(7) 0.0124(2) 0.079(2) Uani 0.25 1 d D U P A -1
H7 H 0.9220 0.5557 0.0211 0.095 Uiso 0.25 1 d R U P A -1
C8 C 0.9797(6) 0.5462(6) -0.02232(18) 0.089(3) Uani 0.25 1 d D . P A -1
H8 H 0.9663 0.5773 -0.0374 0.106 Uiso 0.25 1 d R U P A -1
C7' C 0.9506(14) 0.5305(14) 0.0123(3) 0.079(2) Uani 0.25 1 d D . P A -2
H7' H 0.9078 0.5400 0.0186 0.095 Uiso 0.25 1 d R U P A -2
N1 N 0.9797(6) 0.5461(6) -0.02231(18) 0.089(3) Uani 0.25 1 d D 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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O1 88.74(14) . 23_655
O1 Cu1 O2 90.06(10) . 11_565
O1 Cu1 O2 167.96(8) 23_655 11_565
O1 Cu1 O2 167.97(8) . 25_665
O1 Cu1 O2 90.06(10) 23_655 25_665
O2 Cu1 O2 88.62(13) 11_565 25_665
O1 Cu1 O1w 94.54(11) . .
O1 Cu1 O1w 94.54(11) 23_655 .
O2 Cu1 O1w 97.49(11) 11_565 .
O2 Cu1 O1w 97.49(11) 25_665 .
O1 Cu1 Cu1 82.90(6) . 25_665
O1 Cu1 Cu1 82.90(6) 23_655 25_665
O2 Cu1 Cu1 85.07(6) 11_565 25_665
O2 Cu1 Cu1 85.07(6) 25_665 25_665
O1w Cu1 Cu1 176.40(13) . 25_665
C1 O1 Cu1 124.24(19) . .
C1 O2 Cu1 121.21(19) . 25_665
Cu1 O1w H1w 109.5 . .
O1 C1 O2 126.3(3) . .
O1 C1 C2 117.4(3) . .
O2 C1 C2 116.2(3) . .
C3 C2 C4 120.6(3) . .
C3 C2 C1 120.4(3) . .
C4 C2 C1 119.0(3) . .
C2 C3 C2 118.8(4) . 24
C5 C4 C2 120.4(3) . .
C5 C4 H4 119.8 . .
C2 C4 H4 119.8 . .
C4 C5 C4 119.1(4) . 24
C4 C5 C6 120.45(19) . .
C4 C5 C6 120.44(19) 24 .
N1 C6 C7' 120.0(4) 19_765 .
C8 C6 C7 120.1(3) 19_765 .
N1 C6 C5 120.6(3) 19_765 .
C8 C6 C5 120.5(3) 19_765 .
C7' C6 C5 119.3(4) . .
C7 C6 C5 119.3(4) . .
C6 C7 C8 120.1(4) . .
C6 C7 H7 120.1 . .
C8 C7 H7 119.6 . .
C7 C8 H8 120.5 . .
C6 C7' N1 119.9(4) . .
C6 C7' H7' 120.0 . .
N1 C7' H7' 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.942(2) .
Cu1 O1 1.942(2) 23_655
Cu1 O2 1.9482(19) 11_565
Cu1 O2 1.9483(19) 25_665
Cu1 O1w 2.119(3) .
Cu1 Cu1 2.6287(8) 25_665
O1 C1 1.242(3) .
O2 C1 1.248(3) .
O2 Cu1 1.9482(19) 25_665
O1w H1w 0.8401 .
C1 C2 1.487(4) .
C2 C3 1.383(3) .
C2 C4 1.385(4) .
C3 C2 1.383(3) 24
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 C4 1.381(4) 24
C5 C6 1.458(5) .
C6 N1 1.376(7) 19_765
C6 C8 1.379(7) 19_765
C6 C7' 1.383(8) .
C6 C7 1.383(7) .
C7 C8 1.386(7) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C7' N1 1.386(7) .
C7' H7' 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cu1 O1 C1 O2 -6.2(5) . .
Cu1 O1 C1 C2 172.5(2) . .
Cu1 O2 C1 O1 5.7(4) 25_665 .
Cu1 O2 C1 C2 -173.06(19) 25_665 .
O1 C1 C2 C3 -177.3(3) . .
O2 C1 C2 C3 1.6(5) . .
O1 C1 C2 C4 0.2(4) . .
O2 C1 C2 C4 179.0(3) . .
C4 C2 C3 C2 -1.3(6) . 24
C1 C2 C3 C2 176.1(2) . 24
C3 C2 C4 C5 1.0(6) . .
C1 C2 C4 C5 -176.4(4) . .
C2 C4 C5 C4 -0.8(8) . 24
C2 C4 C5 C6 179.3(4) . .
C4 C5 C6 N1 152.1(7) . 19_765
C4 C5 C6 N1 -27.9(9) 24 19_765
C4 C5 C6 C8 152.1(7) . 19_765
C4 C5 C6 C8 -27.9(9) 24 19_765
C4 C5 C6 C7' -31.6(13) . .
C4 C5 C6 C7' 148.5(14) 24 .
C4 C5 C6 C7 -30.9(12) . .
C4 C5 C6 C7 149.1(7) 24 .
C8 C6 C7 C8 -3.0(12) 19_765 .
C5 C6 C7 C8 -180.0(3) . .
N1 C6 C7' N1 -4(3) 19_765 .
C5 C6 C7' N1 179.4(18) . .
