#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:39:40 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/90/7049026.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_7049026
loop_
_publ_author_name
'Darzinezhad, Khodabakhsh'
'Amini, Mostafa M.'
'Mohajerani, Ezeddin'
'Armaghan, Mahsa'
'Knedel, Tim Oliver'
'Abareghi, Afshin'
'Janiak, Christoph'
_publ_section_title
;
 Fabrication of blue organic light-emitting diodes from novel uranium
 complexes: synthesis, characterization, and electroluminescence studies
 of uranium anthracene-9-carboxylate complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3695
_journal_page_last               3703
_journal_paper_doi               10.1039/c8dt04981e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C62 H44 O14 U2, 2(H2 O)'
_chemical_formula_sum            'C62 H48 O16 U2'
_chemical_formula_weight         1525.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-08-13 deposited with the CCDC.    2019-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                110.639(3)
_cell_angle_beta                 100.789(3)
_cell_angle_gamma                98.333(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6301(6)
_cell_length_b                   11.9054(7)
_cell_length_c                   11.9924(7)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.85
_cell_volume                     1357.98(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24898
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.906
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    6.028
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6212
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0174P)²+0.7635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5800
_reflns_number_total             6212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04981e2.cif
_cod_data_source_block           mo_TOK_mahsa_UO2anthracene_0m_a
_cod_depositor_comments
'Adding full bibliography for 7049024--7049026.cif.'
_cod_database_code               7049026
_publcif_datablock.id            {3008d4d3-a4eb-45d0-a607-ebcbe96b5751}
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.584
_shelx_estimated_absorpt_t_max   0.753
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
U1 U 0.44799(2) 0.39315(2) 0.15075(2) 0.01294(3) Uani 1 1 d . .
O1 O 0.2370(2) 0.25058(16) 0.08564(16) 0.0260(4) Uani 1 1 d . .
C1 C 0.2511(3) 0.2248(2) 0.1799(2) 0.0157(5) Uani 1 1 d . .
H1A H 0.579(3) 0.717(3) 0.572(2) 0.039(10) Uiso 1 1 d D .
H1B H 0.540(4) 0.767(2) 0.493(3) 0.053(11) Uiso 1 1 d D .
O2 O 0.34329(19) 0.29433(15) 0.27451(14) 0.0216(4) Uani 1 1 d . .
C2 C 0.1646(3) 0.1106(2) 0.17368(19) 0.0153(5) Uani 1 1 d . .
O3 O 0.5316(2) 0.27264(15) 0.12593(16) 0.0230(4) Uani 1 1 d . .
C3 C 0.2141(3) 0.0041(2) 0.1512(2) 0.0162(5) Uani 1 1 d . .
H3 H 0.569(4) 0.565(4) 0.394(4) 0.059(13) Uiso 1 1 d . .
O4 O 0.3702(2) 0.51774(15) 0.18107(16) 0.0236(4) Uani 1 1 d . .
C4 C 0.3448(3) 0.0006(2) 0.1400(2) 0.0203(5) Uani 1 1 d . .
H4 H 0.402904 0.073744 0.149410 0.024 Uiso 1 1 calc R U
O5 O 0.5800(2) 0.50189(18) 0.35631(16) 0.0255(4) Uani 1 1 d . .
C5 C 0.3877(3) -0.1054(2) 0.1163(2) 0.0238(6) Uani 1 1 d . .
H5 H 0.474995 -0.105703 0.108569 0.029 Uiso 1 1 calc R U
O6 O 0.61945(19) 0.50474(15) 0.11173(15) 0.0203(4) Uani 1 1 d . .
C6 C 0.3030(3) -0.2160(2) 0.1029(2) 0.0261(6) Uani 1 1 d . .
H6 H 0.334042 -0.289637 0.086521 0.031 Uiso 1 1 calc R U
O7 O 0.6365(2) 0.66968(15) 0.06397(14) 0.0241(4) Uani 1 1 d . .
C7 C 0.1785(3) -0.2169(2) 0.1133(2) 0.0237(6) Uani 1 1 d . .
H7 H 0.123684 -0.291186 0.105479 0.028 Uiso 1 1 calc R U
O8 O 0.5330(3) 0.7016(2) 0.50337(18) 0.0376(5) Uani 1 1 d D .
C8 C 0.1270(3) -0.1082(2) 0.1358(2) 0.0178(5) Uani 1 1 d . .
C9 C -0.0023(3) -0.1088(2) 0.1417(2) 0.0182(5) Uani 1 1 d . .
H9 H -0.058848 -0.183700 0.130109 0.022 Uiso 1 1 calc R U
C10 C -0.0516(3) -0.0029(2) 0.1640(2) 0.0168(5) Uani 1 1 d . .
C11 C -0.1840(3) -0.0029(2) 0.1703(2) 0.0235(6) Uani 1 1 d . .
H11 H -0.240982 -0.077036 0.160254 0.028 Uiso 1 1 calc R U
C12 C -0.2302(3) 0.1013(3) 0.1905(3) 0.0287(6) Uani 1 1 d . .
H12 H -0.319037 0.099507 0.193968 0.034 Uiso 1 1 calc R U
C13 C -0.1456(3) 0.2128(3) 0.2065(3) 0.0281(6) Uani 1 1 d . .
H13 H -0.178843 0.285039 0.219766 0.034 Uiso 1 1 calc R U
C14 C -0.0183(3) 0.2178(2) 0.2030(2) 0.0229(6) Uani 1 1 d . .
H14 H 0.036768 0.293909 0.215560 0.027 Uiso 1 1 calc R U
C15 C 0.0343(3) 0.1105(2) 0.1807(2) 0.0166(5) Uani 1 1 d . .
C16 C 0.6979(4) 0.4821(3) 0.4206(3) 0.0450(9) Uani 1 1 d . .
H16A H 0.680694 0.398869 0.420191 0.068 Uiso 1 1 calc R U
H16B H 0.725498 0.542904 0.505871 0.068 Uiso 1 1 calc R U
H16C H 0.767858 0.491216 0.379364 0.068 Uiso 1 1 calc R U
C17 C 0.6690(3) 0.6167(2) 0.1348(2) 0.0171(5) Uani 1 1 d . .
C18 C 0.7729(3) 0.6880(2) 0.2531(2) 0.0153(5) Uani 1 1 d . .
C19 C 0.8914(3) 0.6513(2) 0.2734(2) 0.0173(5) Uani 1 1 d . .
C20 C 0.9240(3) 0.5523(2) 0.1814(2) 0.0233(6) Uani 1 1 d . .
H20 H 0.861302 0.505283 0.104756 0.028 Uiso 1 1 calc R U
C21 C 1.0437(3) 0.5256(2) 0.2034(3) 0.0287(7) Uani 1 1 d . .
H21 H 1.063780 0.460688 0.140973 0.034 Uiso 1 1 calc R U
C22 C 1.1396(3) 0.5920(3) 0.3172(3) 0.0336(7) Uani 1 1 d . .
H22 H 1.222848 0.571738 0.330276 0.040 Uiso 1 1 calc R U
C23 C 1.1121(3) 0.6845(3) 0.4071(3) 0.0296(6) Uani 1 1 d . .
H23 H 1.175620 0.727259 0.484070 0.035 Uiso 1 1 calc R U
C24 C 0.9888(3) 0.7188(2) 0.3880(2) 0.0216(5) Uani 1 1 d . .
C25 C 0.9625(3) 0.8177(2) 0.4780(2) 0.0230(6) Uani 1 1 d . .
H25 H 1.025331 0.859579 0.555504 0.028 Uiso 1 1 calc R U
C26 C 0.8458(3) 0.8563(2) 0.4567(2) 0.0196(5) Uani 1 1 d . .
C27 C 0.8214(3) 0.9614(2) 0.5464(2) 0.0259(6) Uani 1 1 d . .
H27 H 0.884650 1.004378 0.623474 0.031 Uiso 1 1 calc R U
C28 C 0.7101(3) 1.0011(2) 0.5238(2) 0.0283(6) Uani 1 1 d . .
H28 H 0.696615 1.072128 0.584094 0.034 Uiso 1 1 calc R U
C29 C 0.6130(3) 0.9364(2) 0.4096(2) 0.0259(6) Uani 1 1 d . .
H29 H 0.535228 0.965037 0.394163 0.031 Uiso 1 1 calc R U
C30 C 0.6306(3) 0.8340(2) 0.3223(2) 0.0205(5) Uani 1 1 d . .
H30 H 0.563729 0.790642 0.247587 0.025 Uiso 1 1 calc R U
C31 C 0.7479(3) 0.7910(2) 0.34155(19) 0.0158(5) 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
O4 U1 O3 177.51(9) . .
O4 U1 O6 90.87(7) . .
O3 U1 O6 87.98(7) . .
O4 U1 O7 91.30(7) . 2_665
O3 U1 O7 90.71(7) . 2_665
O6 U1 O7 81.30(6) . 2_665
O4 U1 O5 85.33(8) . .
O3 U1 O5 92.31(8) . .
O6 U1 O5 81.09(6) . .
O7 U1 O5 162.02(7) 2_665 .
O4 U1 O1 90.13(8) . .
O3 U1 O1 91.91(8) . .
O6 U1 O1 152.13(6) . .
O7 U1 O1 70.83(6) 2_665 .
O5 U1 O1 126.73(6) . .
O4 U1 O2 96.57(7) . .
O3 U1 O2 83.57(7) . .
O6 U1 O2 154.73(6) . .
O7 U1 O2 122.44(6) 2_665 .
O5 U1 O2 75.52(6) . .
O1 U1 O2 52.31(6) . .
O4 U1 C1 97.27(8) . .
O3 U1 C1 83.98(8) . .
O6 U1 C1 171.46(6) . .
O7 U1 C1 95.88(7) 2_665 .
O5 U1 C1 102.07(7) . .
O1 U1 C1 26.18(6) . .
O2 U1 C1 26.59(6) . .
C1 O1 U1 96.16(15) . .
O1 C1 O2 118.1(2) . .
O1 C1 C2 118.9(2) . .
O2 C1 C2 122.9(2) . .
O1 C1 U1 57.65(13) . .
O2 C1 U1 62.00(13) . .
C2 C1 U1 164.10(16) . .
C1 O2 U1 91.40(13) . .
C3 C2 C15 122.1(2) . .
C3 C2 C1 118.3(2) . .
C15 C2 C1 119.4(2) . .
C2 C3 C4 123.4(2) . .
C2 C3 C8 118.1(2) . .
C4 C3 C8 118.5(2) . .
C5 C4 C3 121.2(2) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C16 O5 U1 130.85(18) . .
C16 O5 H3 110(3) . .
U1 O5 H3 119(3) . .
C4 C5 C6 120.5(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C17 O6 U1 138.12(16) . .
C7 C6 C5 120.3(2) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C17 O7 U1 135.46(15) . 2_665
C6 C7 C8 121.6(2) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
H1A O8 H1B 108(4) . .
C9 C8 C7 122.3(2) . .
C9 C8 C3 119.9(2) . .
C7 C8 C3 117.8(2) . .
C8 C9 C10 122.0(2) . .
C8 C9 H9 119.0 . .
C10 C9 H9 119.0 . .
C9 C10 C11 122.3(2) . .
C9 C10 C15 118.8(2) . .
C11 C10 C15 118.9(2) . .
C12 C11 C10 121.1(2) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 119.9(3) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 121.1(2) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 121.0(2) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C2 C15 C14 123.0(2) . .
C2 C15 C10 119.0(2) . .
C14 C15 C10 118.0(2) . .
O5 C16 H16A 109.5 . .
O5 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O5 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O7 C17 O6 123.7(2) . .
O7 C17 C18 118.7(2) . .
O6 C17 C18 117.6(2) . .
C19 C18 C31 121.6(2) . .
C19 C18 C17 119.8(2) . .
C31 C18 C17 118.6(2) . .
C18 C19 C24 119.2(2) . .
C18 C19 C20 123.0(2) . .
C24 C19 C20 117.8(2) . .
C21 C20 C19 120.5(3) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 121.7(2) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
C23 C22 C21 119.8(3) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C22 C23 C24 121.0(3) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C25 C24 C23 121.2(2) . .
C25 C24 C19 119.5(2) . .
C23 C24 C19 119.3(2) . .
C24 C25 C26 121.3(2) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C25 C26 C27 121.5(2) . .
C25 C26 C31 119.9(2) . .
C27 C26 C31 118.6(2) . .
C28 C27 C26 121.3(2) . .
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
C27 C28 C29 120.1(2) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C30 C29 C28 120.7(3) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C29 C30 C31 120.8(2) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C18 C31 C30 123.2(2) . .
C18 C31 C26 118.4(2) . .
C30 C31 C26 118.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O4 1.7621(16) .
U1 O3 1.7622(16) .
U1 O6 2.3154(18) .
U1 O7 2.3619(16) 2_665
U1 O5 2.3769(18) .
U1 O1 2.4139(19) .
U1 O2 2.5091(17) .
U1 C1 2.841(2) .
O1 C1 1.261(3) .
C1 O2 1.272(3) .
C1 C2 1.497(3) .
C2 C3 1.401(3) .
C2 C15 1.402(4) .
C3 C4 1.425(4) .
C3 C8 1.443(3) .
C4 C5 1.358(3) .
C4 H4 0.9500 .
O5 C16 1.440(4) .
O5 H3 0.77(4) .
C5 C6 1.423(4) .
C5 H5 0.9500 .
O6 C17 1.269(3) .
C6 C7 1.351(4) .
C6 H6 0.9500 .
O7 C17 1.253(3) .
C7 C8 1.435(3) .
C7 H7 0.9500 .
O8 H1A 0.813(18) .
O8 H1B 0.829(18) .
C8 C9 1.389(4) .
C9 C10 1.394(3) .
C9 H9 0.9500 .
C10 C11 1.423(4) .
C10 C15 1.442(3) .
C11 C12 1.360(4) .
C11 H11 0.9500 .
C12 C13 1.421(4) .
C12 H12 0.9500 .
C13 C14 1.355(4) .
C13 H13 0.9500 .
C14 C15 1.429(3) .
C14 H14 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.499(3) .
C18 C19 1.399(4) .
C18 C31 1.408(3) .
C19 C24 1.433(4) .
C19 C20 1.439(3) .
C20 C21 1.356(4) .
C20 H20 0.9500 .
C21 C22 1.418(4) .
C21 H21 0.9500 .
C22 C23 1.355(4) .
C22 H22 0.9500 .
C23 C24 1.430(4) .
C23 H23 0.9500 .
C24 C25 1.393(3) .
C25 C26 1.395(4) .
C25 H25 0.9500 .
C26 C27 1.428(3) .
C26 C31 1.437(3) .
C27 C28 1.352(4) .
C27 H27 0.9500 .
C28 C29 1.425(4) .
C28 H28 0.9500 .
C29 C30 1.363(3) .
C29 H29 0.9500 .
C30 C31 1.425(4) .
C30 H30 0.9500 .
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
_geom_hbond_publ_flag
O8 H1A O2 0.813(18) 1.93(2) 2.722(3) 163(3) 2_666 yes
O5 H3 O8 0.77(4) 1.84(4) 2.594(3) 169(4) . yes
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
