#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:41:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180515 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/84/7218406.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_7218406
loop_
_publ_author_name
'Xu, Xue-Ting'
'Hou, Ya-Nan'
'Wei, Si-Yue'
'Zhang, Xiao-Xi'
'Bai, Feng-Ying'
'Sun, Li-Xian'
'Shi, Zhan'
'Xing, Yong-Heng'
_publ_section_title
;
 UO22+-amino hybrid materials: structural variation and photocatalysis
 properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              642
_journal_paper_doi               10.1039/C4CE01473A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C12 H12 N2 O5 U'
_chemical_formula_weight         502.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   11.5887(3)
_cell_length_b                   13.7676(4)
_cell_length_c                   16.8921(5)
_cell_measurement_reflns_used    2651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.96
_cell_volume                     2695.11(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω 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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9893
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.065
_exptl_absorpt_correction_T_max  0.2200
_exptl_absorpt_correction_T_min  0.0858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0227P)²+3.0474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                2033
_reflns_number_total             2651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01473a2.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/RSC/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218406--7218409.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7218406
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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 0.080782(18) 0.031154(16) 0.612884(13) 0.03680(10) Uani 1 1 d .
C1 C -0.1354(5) 0.2005(4) 0.5797(4) 0.0451(16) Uani 1 1 d .
H1 H -0.1205 0.1770 0.5291 0.054 Uiso 1 1 calc R
C2 C -0.2162(5) 0.2743(4) 0.5881(5) 0.0520(18) Uani 1 1 d .
H2 H -0.2542 0.2997 0.5442 0.062 Uiso 1 1 calc R
C3 C -0.2383(6) 0.3089(5) 0.6625(6) 0.059(2) Uani 1 1 d .
H3 H -0.2929 0.3576 0.6703 0.071 Uiso 1 1 calc R
C4 C -0.1789(5) 0.2708(5) 0.7254(4) 0.0517(18) Uani 1 1 d .
H4 H -0.1922 0.2942 0.7762 0.062 Uiso 1 1 calc R
C5 C -0.0990(4) 0.1971(4) 0.7134(4) 0.0338(14) Uani 1 1 d .
C6 C -0.0295(5) 0.1578(4) 0.7788(4) 0.0343(14) Uani 1 1 d .
C7 C -0.0556(6) 0.1767(5) 0.8579(4) 0.0527(18) Uani 1 1 d .
H7 H -0.1191 0.2147 0.8711 0.063 Uiso 1 1 calc R
C8 C 0.0132(6) 0.1387(6) 0.9161(4) 0.061(2) Uani 1 1 d .
H8 H -0.0040 0.1508 0.9690 0.074 Uiso 1 1 calc R
C9 C 0.1065(6) 0.0835(5) 0.8969(4) 0.0545(18) Uani 1 1 d .
H9 H 0.1543 0.0582 0.9361 0.065 Uiso 1 1 calc R
C10 C 0.1284(5) 0.0661(4) 0.8178(4) 0.0413(15) Uani 1 1 d .
H10 H 0.1923 0.0286 0.8045 0.050 Uiso 1 1 calc R
C11 C 0.2963(5) -0.0669(4) 0.6337(4) 0.0356(14) Uani 1 1 d .
C12 C 0.4057(5) -0.1206(5) 0.6456(4) 0.0507(18) Uani 1 1 d .
H12A H 0.3945 -0.1877 0.6322 0.076 Uiso 1 1 calc R
H12B H 0.4290 -0.1155 0.7000 0.076 Uiso 1 1 calc R
H12C H 0.4644 -0.0934 0.6122 0.076 Uiso 1 1 calc R
O1 O 0.1573(5) 0.1334(4) 0.5773(4) 0.090(2) Uani 1 1 d .
O2 O 0.0071(4) -0.0667(3) 0.6574(4) 0.0642(15) Uani 1 1 d .
O3 O 0.0476(7) -0.0313(7) 0.4901(4) 0.197(6) Uani 1 1 d .
O4 O 0.2580(4) -0.0112(3) 0.6862(2) 0.0453(10) Uani 1 1 d .
O5 O 0.2389(4) -0.0802(4) 0.5725(3) 0.0661(15) Uani 1 1 d .
N1 N -0.0780(4) 0.1615(3) 0.6404(3) 0.0338(11) Uani 1 1 d .
N2 N 0.0614(4) 0.1008(3) 0.7588(3) 0.0306(11) 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'
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
O2 U1 O1 174.6(3) . .
O2 U1 O3 91.0(4) . .
O1 U1 O3 94.3(4) . .
O2 U1 O3 90.6(4) . 5_556
O1 U1 O3 93.8(4) . 5_556
O3 U1 O3 36.7(3) . 5_556
O2 U1 O4 90.47(19) . .
O1 U1 O4 86.7(2) . .
O3 U1 O4 120.55(17) . .
O3 U1 O4 157.26(17) 5_556 .
O2 U1 O5 90.2(2) . .
O1 U1 O5 91.6(2) . .
O3 U1 O5 69.01(17) . .
O3 U1 O5 105.72(18) 5_556 .
O4 U1 O5 51.56(15) . .
O2 U1 N1 96.19(17) . .
O1 U1 N1 82.35(18) . .
O3 U1 N1 107.60(17) . .
O3 U1 N1 71.16(18) 5_556 .
O4 U1 N1 131.24(14) . .
O5 U1 N1 172.92(17) . .
O2 U1 N2 80.7(2) . .
O1 U1 N2 94.0(2) . .
O3 U1 N2 165.4(2) . .
O3 U1 N2 130.57(18) 5_556 .
O4 U1 N2 71.95(13) . .
O5 U1 N2 122.72(14) . .
N1 U1 N2 61.74(14) . .
N1 C1 C2 123.4(7) . .
C3 C2 C1 118.4(7) . .
C2 C3 C4 119.0(6) . .
C3 C4 C5 120.1(7) . .
N1 C5 C4 121.3(6) . .
N1 C5 C6 117.1(5) . .
C4 C5 C6 121.6(6) . .
N2 C6 C7 121.0(6) . .
N2 C6 C5 116.8(5) . .
C7 C6 C5 122.2(6) . .
C8 C7 C6 119.4(6) . .
C9 C8 C7 120.4(7) . .
C8 C9 C10 118.2(7) . .
N2 C10 C9 123.2(6) . .
O5 C11 O4 119.3(5) . .
O5 C11 C12 119.7(6) . .
O4 C11 C12 120.9(6) . .
O3 O3 U1 72.1(5) 5_556 .
O3 O3 U1 71.2(5) 5_556 5_556
U1 O3 U1 143.3(3) . 5_556
C11 O4 U1 94.8(3) . .
C11 O5 U1 94.3(4) . .
C1 N1 C5 117.8(5) . .
C1 N1 U1 119.3(4) . .
C5 N1 U1 122.6(4) . .
C10 N2 C6 117.8(5) . .
C10 N2 U1 120.5(4) . .
C6 N2 U1 120.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.763(5) .
U1 O1 1.769(5) .
U1 O3 2.278(6) .
U1 O3 2.289(6) 5_556
U1 O4 2.468(4) .
U1 O5 2.485(4) .
U1 N1 2.613(4) .
U1 N2 2.654(5) .
C1 N1 1.335(8) .
C1 C2 1.389(8) .
C2 C3 1.369(11) .
C3 C4 1.371(10) .
C4 C5 1.389(8) .
C5 N1 1.348(7) .
C5 C6 1.471(8) .
C6 N2 1.356(7) .
C6 C7 1.395(9) .
C7 C8 1.368(10) .
C8 C9 1.362(9) .
C9 C10 1.382(9) .
C10 N2 1.351(7) .
C11 O5 1.244(7) .
C11 O4 1.252(7) .
C11 C12 1.481(8) .
O3 O3 1.438(11) 5_556
O3 U1 2.289(6) 5_556
