#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/51/7035180.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_7035180
loop_
_publ_author_name
'Gao, Xue'
'Wang, Che'
'Shi, Zhong-Feng'
'Song, Jian'
'Bai, Feng-Ying'
'Wang, Ji-Xiao'
'Xing, Yong-Heng'
_publ_section_title
;
 A family of uranyl-aromatic dicarboxylate (pht-, ipa-, tpa-) framework
 hybrid materials: photoluminescence, surface photovoltage and dye
 adsorption.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11562
_journal_page_last               11571
_journal_paper_doi               10.1039/c5dt01470k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C8 H8 O8 U'
_chemical_formula_weight         470.17
_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
_audit_update_record
;
2015-04-01 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                95.083(2)
_cell_angle_beta                 100.796(2)
_cell_angle_gamma                103.617(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7190(10)
_cell_length_b                   8.1323(13)
_cell_length_c                   10.5527(16)
_cell_measurement_reflns_used    2858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.87
_cell_measurement_theta_min      3.05
_cell_volume                     545.14(15)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.916
_exptl_absorpt_correction_T_max  0.3470
_exptl_absorpt_correction_T_min  0.1457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.194
_refine_diff_density_min         -3.490
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.0154(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0301
_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)+(0.0560P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                1796
_reflns_number_total             1884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01470k2.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
/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035180--7035183.cif.
;
_cod_original_cell_volume        545.14(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035180
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
C1 C -0.2189(9) 0.0784(9) 0.0301(6) 0.0240(14) Uani 1 1 d .
C2 C -0.2881(9) 0.1392(9) 0.3064(6) 0.0228(14) Uani 1 1 d .
C3 C -0.2691(9) 0.2728(9) 0.2167(6) 0.0226(13) Uani 1 1 d .
C4 C -0.2851(11) 0.4316(10) 0.2665(7) 0.0317(16) Uani 1 1 d .
H4 H -0.3039 0.4507 0.3511 0.038 Uiso 1 1 calc R
C5 C -0.2729(11) 0.5626(10) 0.1893(8) 0.0364(18) Uani 1 1 d .
H5 H -0.2780 0.6705 0.2235 0.044 Uiso 1 1 calc R
C6 C -0.2537(12) 0.5325(10) 0.0644(9) 0.0388(18) Uani 1 1 d .
H6 H -0.2475 0.6201 0.0131 0.047 Uiso 1 1 calc R
C7 C -0.2433(11) 0.3733(10) 0.0121(7) 0.0338(16) Uani 1 1 d .
H7 H -0.2335 0.3537 -0.0744 0.041 Uiso 1 1 calc R
C8 C -0.2474(9) 0.2430(9) 0.0888(6) 0.0237(14) Uani 1 1 d .
O1 O 0.1232(9) -0.1418(7) 0.3124(6) 0.0304(12) Uani 1 1 d .
O1W O 0.3422(9) 0.6136(8) 0.4024(7) 0.0535(17) Uani 1 1 d .
H1WB H 0.2510 0.6578 0.3616 0.080 Uiso 1 1 d R
H1WC H 0.3467 0.6309 0.4837 0.080 Uiso 1 1 d R
O2 O 0.2242(8) 0.2800(7) 0.2380(5) 0.0266(11) Uani 1 1 d .
O3 O -0.1358(7) 0.0826(7) 0.3517(5) 0.0321(12) Uani 1 1 d .
O4 O -0.1248(7) -0.0090(6) 0.1012(4) 0.0247(10) Uani 1 1 d .
O5 O 0.2881(7) -0.0340(7) 0.0896(5) 0.0330(12) Uani 1 1 d .
O6 O 0.5388(7) 0.0889(6) 0.3399(4) 0.0255(10) Uani 1 1 d .
O7 O 0.2752(7) 0.1754(6) 0.5011(5) 0.0314(11) Uani 1 1 d .
H7A H 0.4075 0.1952 0.5259 0.047 Uiso 1 1 d R
H7B H 0.2383 0.2674 0.5143 0.047 Uiso 1 1 d R
U1 U 0.17405(3) 0.06728(2) 0.272122(18) 0.01755(17) 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'
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
O5 C1 O4 122.6(6) 2 .
O5 C1 C8 117.7(6) 2 .
O4 C1 C8 119.7(6) . .
O3 C2 O6 120.1(7) . 1_455
O3 C2 C3 121.6(6) . .
O6 C2 C3 118.3(6) 1_455 .
C4 C3 C8 120.0(6) . .
C4 C3 C2 115.8(6) . .
C8 C3 C2 124.1(6) . .
C3 C4 C5 119.8(7) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 120.0(7) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 120.9(7) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C6 C7 C8 120.0(7) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C7 C8 C3 119.3(7) . .
C7 C8 C1 117.5(6) . .
C3 C8 C1 123.2(6) . .
H1WB O1W H1WC 109.5 . .
C2 O3 U1 131.3(4) . .
C1 O4 U1 132.4(4) . .
C1 O5 U1 138.6(4) 2 .
C2 O6 U1 142.0(4) 1_655 .
U1 O7 H7A 109.3 . .
U1 O7 H7B 109.4 . .
H7A O7 H7B 109.5 . .
O1 U1 O2 177.72(19) . .
O1 U1 O4 91.1(2) . .
O2 U1 O4 90.0(2) . .
O1 U1 O5 88.4(2) . .
O2 U1 O5 93.8(2) . .
O4 U1 O5 74.65(16) . .
O1 U1 O6 88.4(2) . .
O2 U1 O6 91.7(2) . .
O4 U1 O6 147.38(15) . .
O5 U1 O6 72.73(15) . .
O1 U1 O7 89.0(2) . .
O2 U1 O7 88.9(2) . .
O4 U1 O7 140.05(16) . .
O5 U1 O7 145.25(16) . .
O6 U1 O7 72.56(15) . .
O1 U1 O3 84.9(2) . .
O2 U1 O3 93.6(2) . .
O4 U1 O3 69.10(16) . .
O5 U1 O3 142.94(17) . .
O6 U1 O3 143.17(16) . .
O7 U1 O3 71.13(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O5 1.250(8) 2
C1 O4 1.263(8) .
C1 C8 1.494(9) .
C2 O3 1.250(8) .
C2 O6 1.265(8) 1_455
C2 C3 1.502(10) .
C3 C4 1.386(10) .
C3 C8 1.390(9) .
C4 C5 1.394(11) .
C4 H4 0.9300 .
C5 C6 1.354(12) .
C5 H5 0.9300 .
C6 C7 1.384(11) .
C6 H6 0.9300 .
C7 C8 1.387(10) .
C7 H7 0.9300 .
O1 U1 1.760(6) .
O1W H1WB 0.8500 .
O1W H1WC 0.8500 .
O2 U1 1.765(6) .
O3 U1 2.411(4) .
O4 U1 2.351(4) .
O5 C1 1.250(8) 2
O5 U1 2.355(5) .
O6 C2 1.265(8) 1_655
O6 U1 2.381(4) .
O7 U1 2.408(5) .
O7 H7A 0.8501 .
O7 H7B 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O1 0.85 2.07 2.866(8) 154.6 1_565
O7 H7A O1W 0.85 1.98 2.687(7) 140.7 2_666
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
O3 C2 C3 C4 -112.3(7) .
O6 C2 C3 C4 65.0(8) 1_455
O3 C2 C3 C8 70.9(9) .
O6 C2 C3 C8 -111.8(7) 1_455
C8 C3 C4 C5 -1.9(10) .
C2 C3 C4 C5 -178.9(6) .
C3 C4 C5 C6 2.6(11) .
C4 C5 C6 C7 -0.8(12) .
C5 C6 C7 C8 -1.5(12) .
C6 C7 C8 C3 2.1(10) .
C6 C7 C8 C1 -175.3(6) .
C4 C3 C8 C7 -0.4(10) .
C2 C3 C8 C7 176.3(6) .
C4 C3 C8 C1 176.9(6) .
C2 C3 C8 C1 -6.4(9) .
O5 C1 C8 C7 -32.7(9) 2
O4 C1 C8 C7 146.4(6) .
O5 C1 C8 C3 149.9(6) 2
O4 C1 C8 C3 -31.0(9) .
O6 C2 O3 U1 158.0(4) 1_455
C3 C2 O3 U1 -24.7(9) .
O5 C1 O4 U1 138.6(5) 2
C8 C1 O4 U1 -40.4(8) .
C1 O4 U1 O1 169.5(6) .
C1 O4 U1 O2 -8.6(6) .
C1 O4 U1 O5 -102.5(6) .
C1 O4 U1 O6 -101.6(6) .
C1 O4 U1 O7 79.7(6) .
C1 O4 U1 O3 85.3(6) .
C1 O5 U1 O1 99.8(8) 2
C1 O5 U1 O2 -80.8(8) 2
C1 O5 U1 O4 8.2(7) 2
C1 O5 U1 O6 -171.3(8) 2
C1 O5 U1 O7 -174.3(6) 2
C1 O5 U1 O3 20.4(9) 2
C2 O6 U1 O1 135.4(7) 1_655
C2 O6 U1 O2 -46.8(7) 1_655
C2 O6 U1 O4 45.8(8) 1_655
C2 O6 U1 O5 46.7(7) 1_655
C2 O6 U1 O7 -135.1(7) 1_655
C2 O6 U1 O3 -145.1(6) 1_655
C2 O3 U1 O1 -135.4(6) .
C2 O3 U1 O2 46.3(6) .
C2 O3 U1 O4 -42.3(6) .
C2 O3 U1 O5 -54.9(7) .
C2 O3 U1 O6 144.0(5) .
C2 O3 U1 O7 133.9(6) .
