#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:41:09 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179671 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/24/4512479.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_4512479
loop_
_publ_author_name
'Li, Hao-Hong'
'Zeng, Xian-Hua'
'Wu, Hong-Yan'
'Jie, Xiang'
'Zheng, Shou-Tian'
'Chen, Zhi-Rong'
_publ_section_title
;
 Incorporating Guest Molecules into Honeycomb Structures Constructed from
 Uranium(VI)-Polycarboxylates: Structural Diversities and Photocatalytic
 Activities for the Degradation of Organic Dye
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              10
_journal_paper_doi               10.1021/cg501252x
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(C7 H2 O8 S U), C36 H24 N6 Ni '
_chemical_formula_sum            'C50 H28 N6 Ni O16 S2 U2'
_chemical_formula_weight         1567.67
_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            4
_cell_length_a                   16.4997(8)
_cell_length_b                   17.2919(8)
_cell_length_c                   18.0359(9)
_cell_measurement_reflns_used    20911
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.71
_cell_volume                     5145.8(4)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean None
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20911
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    6.799
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orthorhombic
_exptl_crystal_F_000             2968.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                3790
_reflns_number_total             5926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501252x_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512478--4512481.cif.
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4512479
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.865206(13) 0.124996(13) 0.460046(11) 0.03055(8) Uani 1 1 d .
Ni Ni 0.5000 0.14177(6) 0.2500 0.0369(3) Uani 1 2 d S
O1 O 0.9059(3) 0.1360(2) 0.3291(2) 0.0460(12) Uani 1 1 d .
C1 C 1.0209(4) 0.0075(4) 0.4633(3) 0.0399(15) Uani 1 1 d .
O2 O 0.8001(3) 0.2042(3) 0.3622(2) 0.0559(14) Uani 1 1 d .
O3 O 0.9914(3) 0.0600(2) 0.4243(2) 0.0467(12) Uani 1 1 d .
O4 O 0.9214(3) 0.0353(3) 0.5526(2) 0.0526(13) Uani 1 1 d .
C2 C 0.8500(4) 0.1837(4) 0.3139(3) 0.0378(15) Uani 1 1 d .
C3 C 0.6300(4) 0.2603(4) 0.6152(4) 0.0463(17) Uani 1 1 d .
H3 H 0.6020 0.2622 0.5706 0.056 Uiso 1 1 calc R
C4 C 0.7018(4) 0.2204(3) 0.6255(3) 0.0369(15) Uani 1 1 d .
C5 C 0.7518(4) 0.1813(3) 0.5691(4) 0.0374(15) Uani 1 1 d .
O5 O 0.7351(3) 0.1874(3) 0.5006(2) 0.0489(12) Uani 1 1 d .
O6 O 0.8143(3) 0.1454(3) 0.5890(2) 0.0533(13) Uani 1 1 d .
O7 O 0.9258(3) 0.2053(3) 0.4819(2) 0.0515(12) Uani 1 1 d .
C6 C 0.6048(4) 0.2971(4) 0.6796(3) 0.0468(17) Uani 1 1 d .
H6 H 0.5578 0.3265 0.6829 0.056 Uiso 1 1 calc R
C7 C 0.6568(3) 0.2855(3) 0.7376(3) 0.0353(15) Uani 1 1 d .
N1 N 0.4065(3) 0.1307(3) 0.3267(3) 0.0449(13) Uani 1 1 d .
N2 N 0.5528(3) 0.2335(3) 0.3059(3) 0.0340(12) Uani 1 1 d .
C8 C 0.5526(4) 0.3740(3) 0.3109(3) 0.0385(14) Uani 1 1 d .
C9 C 0.5250(4) 0.4449(4) 0.2796(3) 0.0478(17) Uani 1 1 d .
H9 H 0.5416 0.4916 0.3002 0.057 Uiso 1 1 calc R
C10 C 0.5274(3) 0.3041(3) 0.2805(3) 0.0334(14) Uani 1 1 d .
C12 C 0.6323(4) 0.3005(4) 0.3971(4) 0.0486(18) Uani 1 1 d .
H12 H 0.6682 0.2973 0.4368 0.058 Uiso 1 1 calc R
C13 C 0.6042(4) 0.2330(4) 0.3616(4) 0.0425(16) Uani 1 1 d .
H13 H 0.6230 0.1854 0.3785 0.051 Uiso 1 1 calc R
C11 C 0.6062(4) 0.3698(4) 0.3725(4) 0.0470(17) Uani 1 1 d .
H11 H 0.6233 0.4149 0.3959 0.056 Uiso 1 1 calc R
C15 C 0.3307(6) 0.1468(4) 0.4378(5) 0.064(2) Uani 1 1 d .
H15 H 0.3269 0.1712 0.4836 0.077 Uiso 1 1 calc R
S S 0.73714(10) 0.22917(10) 0.71360(9) 0.0409(4) Uani 1 1 d .
C14 C 0.3944(4) 0.1632(4) 0.3907(4) 0.0544(19) Uani 1 1 d .
H14 H 0.4315 0.2005 0.4059 0.065 Uiso 1 1 calc R
O8 O 0.8064(3) 0.0440(2) 0.4368(2) 0.0460(11) Uani 1 1 d .
C24 C 0.5510(5) 0.0170(4) 0.3621(4) 0.068(2) Uani 1 1 d .
H24 H 0.5040 0.0295 0.3879 0.081 Uiso 1 1 calc R
C25 C 0.5999(6) -0.0436(6) 0.3897(5) 0.096(3) Uani 1 1 d .
H25 H 0.5851 -0.0712 0.4318 0.115 Uiso 1 1 calc R
C26 C 0.6698(6) -0.0600(5) 0.3523(5) 0.078(3) Uani 1 1 d .
H26 H 0.7037 -0.0991 0.3692 0.093 Uiso 1 1 calc R
C16 C 0.2748(5) 0.0960(4) 0.4170(4) 0.067(2) Uani 1 1 d .
H16 H 0.2317 0.0846 0.4484 0.080 Uiso 1 1 calc R
C17 C 0.2807(4) 0.0592(4) 0.3476(4) 0.0543(19) Uani 1 1 d .
C18 C 0.2220(5) 0.0052(4) 0.3205(5) 0.065(2) Uani 1 1 d .
H18 H 0.1747 -0.0046 0.3469 0.078 Uiso 1 1 calc R
C19 C 0.2366(5) -0.0302(4) 0.2573(6) 0.076(3) Uani 1 1 d .
H19 H 0.1980 -0.0652 0.2403 0.091 Uiso 1 1 calc R
C20 C 0.3095(5) -0.0185(4) 0.2114(5) 0.059(2) Uani 1 1 d .
C21 C 0.3635(4) 0.0386(4) 0.2347(4) 0.0456(17) Uani 1 1 d .
C22 C 0.3494(4) 0.0791(4) 0.3052(4) 0.0435(17) Uani 1 1 d .
N3 N 0.5680(3) 0.0563(3) 0.3028(3) 0.0443(14) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O8 U1 O7 178.70(19) . .
O8 U1 O3 92.35(17) . .
O7 U1 O3 86.47(18) . .
O8 U1 O4 82.41(18) . .
O7 U1 O4 97.56(19) . .
O3 U1 O4 64.49(13) . .
O8 U1 O1 89.01(17) . .
O7 U1 O1 89.97(18) . .
O3 U1 O1 63.38(13) . .
O4 U1 O1 126.64(13) . .
O8 U1 O2 91.76(18) . .
O7 U1 O2 88.26(19) . .
O3 U1 O2 115.73(13) . .
O4 U1 O2 174.17(17) . .
O1 U1 O2 52.60(13) . .
O8 U1 O6 98.60(18) . .
O7 U1 O6 82.56(18) . .
O3 U1 O6 126.51(14) . .
O4 U1 O6 65.42(13) . .
O1 U1 O6 166.83(14) . .
O2 U1 O6 116.04(13) . .
O8 U1 O5 86.54(17) . .
O7 U1 O5 94.66(17) . .
O3 U1 O5 177.65(14) . .
O4 U1 O5 113.28(13) . .
O1 U1 O5 118.64(14) . .
O2 U1 O5 66.40(14) . .
O6 U1 O5 51.72(13) . .
O8 U1 C2 90.80(19) . .
O7 U1 C2 88.64(19) . .
O3 U1 C2 89.69(15) . .
O4 U1 C2 152.83(15) . .
O1 U1 C2 26.48(14) . .
O2 U1 C2 26.13(14) . .
O6 U1 C2 141.75(16) . .
O5 U1 C2 92.39(16) . .
O8 U1 C5 94.22(18) . .
O7 U1 C5 87.08(19) . .
O3 U1 C5 152.23(17) . .
O4 U1 C5 89.69(16) . .
O1 U1 C5 143.59(16) . .
O2 U1 C5 91.02(17) . .
O6 U1 C5 25.72(15) . .
O5 U1 C5 26.06(15) . .
C2 U1 C5 117.12(18) . .
N2 Ni N2 80.0(3) . 3_655
N2 Ni N1 93.37(19) . .
N2 Ni N1 94.70(19) 3_655 .
N2 Ni N1 94.70(19) . 3_655
N2 Ni N1 93.37(19) 3_655 3_655
N1 Ni N1 169.5(3) . 3_655
N2 Ni N3 172.32(19) . 3_655
N2 Ni N3 95.4(2) 3_655 3_655
N1 Ni N3 80.8(2) . 3_655
N1 Ni N3 91.7(2) 3_655 3_655
N2 Ni N3 95.4(2) . .
N2 Ni N3 172.32(19) 3_655 .
N1 Ni N3 91.7(2) . .
N1 Ni N3 80.8(2) 3_655 .
N3 Ni N3 89.7(3) 3_655 .
C2 O1 U1 93.4(3) . .
O4 C1 O3 127.2(5) 5_756 .
O4 C1 C1 116.7(7) 5_756 5_756
O3 C1 C1 116.1(6) . 5_756
C2 O2 U1 93.1(3) . .
C1 O3 U1 121.1(4) . .
C1 O4 U1 120.6(4) 5_756 .
O2 C2 O1 120.9(5) . .
O2 C2 C7 119.7(5) . 2_654
O1 C2 C7 119.4(5) . 2_654
O2 C2 U1 60.8(3) . .
O1 C2 U1 60.1(3) . .
C7 C2 U1 179.3(5) 2_654 .
C4 C3 C6 112.0(6) . .
C4 C3 H3 124.0 . .
C6 C3 H3 124.0 . .
C3 C4 C5 128.1(6) . .
C3 C4 S 112.0(4) . .
C5 C4 S 119.6(5) . .
O6 C5 O5 119.7(5) . .
O6 C5 C4 119.4(6) . .
O5 C5 C4 120.8(5) . .
O6 C5 U1 59.7(3) . .
O5 C5 U1 60.3(3) . .
C4 C5 U1 171.4(4) . .
C5 O5 U1 93.6(3) . .
C5 O6 U1 94.6(4) . .
C7 C6 C3 112.6(6) . .
C7 C6 H6 123.7 . .
C3 C6 H6 123.7 . .
C6 C7 C2 127.7(5) . 2_655
C6 C7 S 112.2(4) . .
C2 C7 S 120.1(4) 2_655 .
C14 N1 C22 115.7(6) . .
C14 N1 Ni 131.6(5) . .
C22 N1 Ni 112.6(4) . .
C13 N2 C10 117.3(5) . .
C13 N2 Ni 129.6(4) . .
C10 N2 Ni 113.1(4) . .
C10 C8 C11 116.6(6) . .
C10 C8 C9 119.8(5) . .
C11 C8 C9 123.6(6) . .
C9 C9 C8 120.6(3) 3_655 .
C9 C9 H9 119.7 3_655 .
C8 C9 H9 119.7 . .
N2 C10 C8 123.5(5) . .
N2 C10 C10 116.9(3) . 3_655
C8 C10 C10 119.6(3) . 3_655
C11 C12 C13 118.7(6) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
N2 C13 C12 123.6(6) . .
N2 C13 H13 118.2 . .
C12 C13 H13 118.2 . .
C12 C11 C8 120.2(6) . .
C12 C11 H11 119.9 . .
C8 C11 H11 119.9 . .
C16 C15 C14 119.4(8) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C4 S C7 91.2(3) . .
N1 C14 C15 125.0(7) . .
N1 C14 H14 117.5 . .
C15 C14 H14 117.5 . .
N3 C24 C25 123.7(7) . .
N3 C24 H24 118.2 . .
C25 C24 H24 118.2 . .
C26 C25 C24 117.5(8) . .
C26 C25 H25 121.2 . .
C24 C25 H25 121.2 . .
C25 C26 C20 120.4(7) . 3_655
C25 C26 H26 119.8 . .
C20 C26 H26 119.8 3_655 .
C15 C16 C17 120.2(7) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C16 C17 C22 115.3(7) . .
C16 C17 C18 123.5(7) . .
C22 C17 C18 121.2(7) . .
C19 C18 C17 118.4(8) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C18 C19 C20 124.8(8) . .
C18 C19 H19 117.6 . .
C20 C19 H19 117.6 . .
C21 C20 C26 117.0(7) . 3_655
C21 C20 C19 116.8(7) . .
C26 C20 C19 126.2(8) 3_655 .
N3 C21 C20 123.0(7) 3_655 .
N3 C21 C22 117.2(6) 3_655 .
C20 C21 C22 119.8(7) . .
N1 C22 C17 124.3(7) . .
N1 C22 C21 116.9(6) . .
C17 C22 C21 118.6(6) . .
C24 N3 C21 118.4(6) . 3_655
C24 N3 Ni 129.1(5) . .
C21 N3 Ni 112.4(4) 3_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O8 1.755(4) .
U1 O7 1.757(4) .
U1 O3 2.453(4) .
U1 O4 2.460(4) .
U1 O1 2.463(4) .
U1 O2 2.479(4) .
U1 O6 2.498(4) .
U1 O5 2.511(4) .
U1 C2 2.836(6) .
U1 C5 2.885(6) .
Ni N2 2.071(5) .
Ni N2 2.071(5) 3_655
Ni N1 2.082(5) .
Ni N1 2.082(5) 3_655
Ni N3 2.087(5) 3_655
Ni N3 2.087(5) .
O1 C2 1.267(7) .
C1 O4 1.239(6) 5_756
C1 O3 1.247(7) .
C1 C1 1.516(11) 5_756
O2 C2 1.251(7) .
O4 C1 1.239(6) 5_756
C2 C7 1.479(7) 2_654
C3 C4 1.382(8) .
C3 C6 1.388(8) .
C3 H3 0.9300 .
C4 C5 1.473(8) .
C4 S 1.700(6) .
C5 O6 1.256(7) .
C5 O5 1.270(7) .
C6 C7 1.368(8) .
C6 H6 0.9300 .
C7 C2 1.479(7) 2_655
C7 S 1.702(5) .
N1 C14 1.298(8) .
N1 C22 1.354(8) .
N2 C13 1.315(7) .
N2 C10 1.370(7) .
C8 C10 1.390(7) .
C8 C11 1.423(8) .
C8 C9 1.424(8) .
C9 C9 1.350(12) 3_655
C9 H9 0.9300 .
C10 C10 1.425(11) 3_655
C12 C11 1.348(9) .
C12 C13 1.412(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C11 H11 0.9300 .
C15 C16 1.328(10) .
C15 C14 1.381(10) .
C15 H15 0.9300 .
C14 H14 0.9300 .
C24 N3 1.298(8) .
C24 C25 1.413(10) .
C24 H24 0.9300 .
C25 C26 1.366(11) .
C25 H25 0.9300 .
C26 C20 1.397(10) 3_655
C26 H26 0.9300 .
C16 C17 1.407(10) .
C16 H16 0.9300 .
C17 C22 1.411(9) .
C17 C18 1.431(9) .
C18 C19 1.316(11) .
C18 H18 0.9300 .
C19 C20 1.474(10) .
C19 H19 0.9300 .
C20 C21 1.395(9) .
C20 C26 1.397(10) 3_655
C21 N3 1.351(7) 3_655
C21 C22 1.471(9) .
N3 C21 1.351(7) 3_655
