#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:34:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179668 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/21/4512144.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_4512144
loop_
_publ_author_name
'Yang, Weiting'
'Tian, Wan-Guo'
'Liu, Xiao-Xiao'
'Wang, Lei'
'Sun, Zhong-Ming'
_publ_section_title
;
 Syntheses, Structures, Luminescence, and Photocatalytic Properties of a
 Series of Uranyl Coordination Polymers
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5904
_journal_paper_doi               10.1021/cg501118b
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C26 H23 N3 O14 U'
_chemical_formula_weight         839.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.145(6)
_cell_angle_beta                 101.517(6)
_cell_angle_gamma                97.816(6)
_cell_formula_units_Z            2
_cell_length_a                   8.991(2)
_cell_length_b                   11.589(3)
_cell_length_c                   13.497(4)
_cell_measurement_reflns_used    2376
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.22
_cell_measurement_theta_min      2.34
_cell_volume                     1362.2(6)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8719
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    6.039
_exptl_absorpt_correction_T_max  0.3372
_exptl_absorpt_correction_T_min  0.2827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0370
_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)+(0.0266P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                4697
_reflns_number_total             5386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501118b_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512144--4512149.cif.
;
_cod_original_cell_volume        1362.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.38454(3) 0.364012(18) 0.835662(15) 0.02111(8) Uani 1 1 d .
O1 O 0.2473(5) 0.3581(4) 0.9127(3) 0.0346(10) Uani 1 1 d .
O2 O 0.5249(5) 0.3749(3) 0.7607(3) 0.0302(10) Uani 1 1 d .
O3 O 0.4352(5) 0.5706(3) 0.8677(3) 0.0294(10) Uani 1 1 d .
O4 O 0.4014(4) 0.6094(3) 1.0234(3) 0.0248(9) Uani 1 1 d .
O5 O 0.5468(5) 0.8151(3) 1.1092(3) 0.0296(10) Uani 1 1 d .
O6 O 0.3434(5) 0.8892(4) 1.1416(3) 0.0392(11) Uani 1 1 d .
O7 O -0.2286(5) 0.7835(3) 0.2765(3) 0.0301(10) Uani 1 1 d .
O8 O 0.0192(6) 0.8384(5) 0.2844(4) 0.0578(15) Uani 1 1 d .
O9 O -0.2219(5) 0.5536(3) 0.2903(3) 0.0344(11) Uani 1 1 d .
O10 O -0.3275(7) 0.4877(5) 0.4167(4) 0.075(2) Uani 1 1 d .
O11 O 0.1946(5) 0.8745(4) 0.6614(3) 0.0376(11) Uani 1 1 d .
O1W O 0.0745(11) 0.5507(9) 0.2428(10) 0.168(4) Uani 1 1 d .
O2W O 0.9767(6) 0.1488(5) 0.9220(3) 0.0525(14) Uani 1 1 d .
O3W O 0.0922(11) 0.5883(9) 0.0489(10) 0.176(5) Uani 1 1 d .
C1 C 0.4036(7) 0.6366(5) 0.9338(5) 0.0264(14) Uani 1 1 d .
C2 C 0.4178(7) 0.8479(5) 1.0826(4) 0.0260(13) Uani 1 1 d .
C3 C 0.3539(7) 0.7505(5) 0.9007(4) 0.0224(12) Uani 1 1 d .
C4 C 0.3485(6) 0.8428(5) 0.9703(4) 0.0205(12) Uani 1 1 d .
C5 C 0.2880(7) 0.9409(5) 0.9336(4) 0.0255(13) Uani 1 1 d .
H5 H 0.2846 1.0023 0.9791 0.031 Uiso 1 1 calc R
C6 C 0.2323(7) 0.9494(5) 0.8302(4) 0.0292(14) Uani 1 1 d .
H6 H 0.1906 1.0149 0.8067 0.035 Uiso 1 1 calc R
C7 C 0.2407(7) 0.8582(5) 0.7637(4) 0.0249(13) Uani 1 1 d .
C8 C 0.3019(7) 0.7599(5) 0.7984(4) 0.0265(13) Uani 1 1 d .
H8 H 0.3079 0.6999 0.7523 0.032 Uiso 1 1 calc R
C9 C -0.0876(7) 0.7920(5) 0.3199(4) 0.0291(14) Uani 1 1 d .
C10 C -0.2359(8) 0.5558(5) 0.3836(5) 0.0381(17) Uani 1 1 d .
C11 C -0.0527(7) 0.7496(5) 0.4264(4) 0.0236(13) Uani 1 1 d .
C12 C 0.0540(7) 0.8220(5) 0.4979(4) 0.0241(13) Uani 1 1 d .
H12 H 0.1054 0.8899 0.4786 0.029 Uiso 1 1 calc R
C13 C 0.0852(7) 0.7943(5) 0.5985(4) 0.0256(13) Uani 1 1 d .
C14 C 0.0084(7) 0.6965(5) 0.6300(4) 0.0294(14) Uani 1 1 d .
H14 H 0.0265 0.6801 0.6979 0.035 Uiso 1 1 calc R
C15 C -0.0964(7) 0.6230(5) 0.5582(4) 0.0297(14) Uani 1 1 d .
H15 H -0.1477 0.5559 0.5789 0.036 Uiso 1 1 calc R
C16 C -0.1283(7) 0.6457(5) 0.4556(4) 0.0301(14) Uani 1 1 d .
C17 C 0.4798(7) 0.2348(5) 0.4725(5) 0.0302(14) Uani 1 1 d .
C18 C 0.6168(7) 0.2718(6) 0.5404(5) 0.0351(15) Uani 1 1 d .
H18 H 0.6881 0.3296 0.5234 0.042 Uiso 1 1 calc R
C19 C 0.6482(8) 0.2242(6) 0.6322(5) 0.0415(17) Uani 1 1 d .
H19 H 0.7407 0.2491 0.6773 0.050 Uiso 1 1 calc R
C20 C 0.4133(9) 0.1034(6) 0.5943(5) 0.0440(18) Uani 1 1 d .
H20 H 0.3454 0.0452 0.6141 0.053 Uiso 1 1 calc R
C21 C 0.3740(8) 0.1474(6) 0.5008(5) 0.0389(16) Uani 1 1 d .
H21 H 0.2804 0.1204 0.4576 0.047 Uiso 1 1 calc R
C22 C 0.3422(7) 0.2611(5) 0.2967(5) 0.0308(14) Uani 1 1 d .
C23 C 0.2737(9) 0.1470(6) 0.2635(5) 0.0456(18) Uani 1 1 d .
H23 H 0.2928 0.0853 0.3039 0.055 Uiso 1 1 calc R
C24 C 0.1784(9) 0.1285(6) 0.1707(6) 0.050(2) Uani 1 1 d .
H24 H 0.1335 0.0525 0.1479 0.060 Uiso 1 1 calc R
C25 C 0.2080(8) 0.3245(7) 0.1413(5) 0.0445(18) Uani 1 1 d .
H25 H 0.1844 0.3839 0.0991 0.053 Uiso 1 1 calc R
C26 C 0.3051(8) 0.3506(6) 0.2337(5) 0.0349(15) Uani 1 1 d .
H26 H 0.3463 0.4277 0.2545 0.042 Uiso 1 1 calc R
N1 N 0.4490(6) 0.2917(5) 0.3849(4) 0.0377(13) Uani 1 1 d .
H1A H 0.5063 0.3576 0.3854 0.045 Uiso 1 1 calc R
N2 N 0.5454(7) 0.1420(5) 0.6565(4) 0.0398(14) Uani 1 1 d .
H2 H 0.5657 0.1131 0.7146 0.048 Uiso 1 1 calc R
N3 N 0.1473(7) 0.2141(6) 0.1116(4) 0.0482(16) Uani 1 1 d .
H3 H 0.0870 0.1984 0.0532 0.058 Uiso 1 1 calc R
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
O1 U1 O2 177.95(19) . .
O1 U1 O9 90.56(18) . 2_566
O2 U1 O9 89.50(18) . 2_566
O1 U1 O7 90.62(18) . 2_566
O2 U1 O7 91.33(17) . 2_566
O9 U1 O7 70.10(14) 2_566 2_566
O1 U1 O5 90.69(18) . 2_667
O2 U1 O5 90.50(16) . 2_667
O9 U1 O5 142.89(14) 2_566 2_667
O7 U1 O5 72.79(13) 2_566 2_667
O1 U1 O3 89.33(17) . .
O2 U1 O3 88.74(16) . .
O9 U1 O3 71.99(14) 2_566 .
O7 U1 O3 142.09(14) 2_566 .
O5 U1 O3 145.12(14) 2_667 .
O1 U1 O4 93.90(17) . 2_667
O2 U1 O4 85.00(17) . 2_667
O9 U1 O4 148.68(14) 2_566 2_667
O7 U1 O4 140.68(13) 2_566 2_667
O5 U1 O4 68.12(13) 2_667 2_667
O3 U1 O4 77.08(13) . 2_667
C1 O3 U1 131.6(4) . .
C1 O4 U1 126.4(4) . 2_667
C2 O5 U1 131.4(4) . 2_667
C9 O7 U1 130.2(4) . 2_566
C10 O9 U1 122.8(4) . 2_566
C13 O11 C7 121.1(4) . .
O3 C1 O4 123.8(5) . .
O3 C1 C3 117.0(5) . .
O4 C1 C3 118.9(5) . .
O6 C2 O5 125.3(6) . .
O6 C2 C4 116.7(5) . .
O5 C2 C4 117.9(5) . .
C8 C3 C4 119.7(5) . .
C8 C3 C1 117.7(5) . .
C4 C3 C1 122.5(5) . .
C5 C4 C3 118.7(5) . .
C5 C4 C2 116.8(5) . .
C3 C4 C2 124.3(5) . .
C4 C5 C6 121.6(5) . .
C7 C6 C5 118.4(5) . .
C6 C7 O11 116.1(5) . .
C6 C7 C8 121.0(5) . .
O11 C7 C8 122.7(5) . .
C3 C8 C7 120.6(5) . .
O8 C9 O7 124.4(6) . .
O8 C9 C11 118.6(6) . .
O7 C9 C11 116.9(5) . .
O10 C10 O9 124.4(6) . .
O10 C10 C16 118.6(6) . .
O9 C10 C16 117.0(6) . .
C12 C11 C16 119.6(5) . .
C12 C11 C9 116.6(5) . .
C16 C11 C9 123.8(5) . .
C11 C12 C13 120.5(5) . .
C14 C13 O11 124.7(5) . .
C14 C13 C12 121.2(6) . .
O11 C13 C12 114.1(5) . .
C13 C14 C15 118.3(5) . .
C14 C15 C16 122.5(5) . .
C15 C16 C11 117.9(5) . .
C15 C16 C10 117.8(5) . .
C11 C16 C10 124.3(5) . .
N1 C17 C18 118.2(6) . .
N1 C17 C21 123.4(6) . .
C18 C17 C21 118.2(6) . .
C19 C18 C17 120.6(6) . .
N2 C19 C18 119.6(7) . .
N2 C20 C21 121.4(7) . .
C20 C21 C17 118.0(7) . .
N1 C22 C23 124.8(6) . .
N1 C22 C26 117.2(6) . .
C23 C22 C26 118.0(6) . .
C24 C23 C22 118.4(7) . .
N3 C24 C23 122.5(7) . .
N3 C25 C26 120.2(7) . .
C25 C26 C22 119.9(6) . .
C22 N1 C17 130.9(6) . .
C20 N2 C19 122.2(6) . .
C24 N3 C25 120.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.761(4) .
U1 O2 1.763(4) .
U1 O9 2.334(4) 2_566
U1 O7 2.342(4) 2_566
U1 O5 2.350(4) 2_667
U1 O3 2.382(4) .
U1 O4 2.398(4) 2_667
O3 C1 1.253(7) .
O4 C1 1.264(7) .
O4 U1 2.398(4) 2_667
O5 C2 1.258(7) .
O5 U1 2.351(4) 2_667
O6 C2 1.257(7) .
O7 C9 1.274(7) .
O7 U1 2.342(4) 2_566
O8 C9 1.227(7) .
O9 C10 1.289(7) .
O9 U1 2.334(4) 2_566
O10 C10 1.224(8) .
O11 C13 1.383(7) .
O11 C7 1.388(6) .
C1 C3 1.506(8) .
C2 C4 1.514(8) .
C3 C8 1.380(8) .
C3 C4 1.410(7) .
C4 C5 1.391(7) .
C5 C6 1.399(8) .
C6 C7 1.381(8) .
C7 C8 1.388(8) .
C9 C11 1.523(8) .
C10 C16 1.497(8) .
C11 C12 1.381(8) .
C11 C16 1.411(8) .
C12 C13 1.389(7) .
C13 C14 1.372(8) .
C14 C15 1.381(8) .
C15 C16 1.399(8) .
C17 N1 1.374(8) .
C17 C18 1.384(9) .
C17 C21 1.410(9) .
C18 C19 1.369(9) .
C19 N2 1.332(9) .
C20 N2 1.321(9) .
C20 C21 1.378(9) .
C22 N1 1.373(8) .
C22 C23 1.396(9) .
C22 C26 1.399(9) .
C23 C24 1.361(10) .
C24 N3 1.321(9) .
C25 N3 1.334(9) .
C25 C26 1.368(9) .
