#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:14:10 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709440.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_7709440
loop_
_publ_author_name
'Lu, Huangjie'
'Zheng, Zhaofa'
'Qiu, Jie'
'Qian, Yuan'
'Wang, Jian-Qiang'
'Lin, Jian'
_publ_section_title
;
 Unveiling the new function of uranyl molecular clusters as fluorometric
 sensors for UV and X-ray dosimetry.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3041
_journal_page_last               3045
_journal_paper_doi               10.1039/d1dt04225d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C28 N4 O10 U2'
_chemical_formula_sum            'C28 N4 O10 U2'
_chemical_formula_weight         1028.38
_chemical_melting_point          ?
_chemical_name_common            'Uranyl phen'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-01-24 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.3290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4351(3)
_cell_length_b                   9.1130(3)
_cell_length_c                   17.3744(7)
_cell_measurement_reflns_used    3313
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.871
_cell_measurement_theta_min      6.327
_cell_volume                     1440.74(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20460
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.247
_exptl_absorpt_coefficient_mu    11.289
_exptl_absorpt_correction_T_max  0.164
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0358P)²+1.8157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2893
_reflns_number_total             3313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04225d2.cif
_cod_data_source_block           Uphen1-before-irradiation
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'N/a' was changed to '?' --
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7709440--7709441.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709440
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.93250(2) 0.34274(2) 0.05489(2) 0.02780(7) Uani 1 1 d . . . . .
N1 N 0.8192(4) 0.1346(4) 0.1267(2) 0.0368(9) Uani 1 1 d . . . . .
N2 N 0.6458(4) 0.2961(4) 0.0046(2) 0.0339(8) Uani 1 1 d . . . . .
O1 O 0.9654(4) 0.2067(4) -0.0113(2) 0.0459(8) Uani 1 1 d . . . . .
O2 O 0.8904(3) 0.4663(4) 0.12402(18) 0.0375(7) Uani 1 1 d . . . . .
O3 O 1.1277(3) 0.2592(4) 0.1583(2) 0.0482(9) Uani 1 1 d . . . . .
O4 O 1.1331(3) 0.4849(3) 0.04382(18) 0.0345(7) Uani 1 1 d . . . . .
O5 O 1.3232(5) 0.4000(5) 0.1784(3) 0.0722(14) Uani 1 1 d . . . . .
C1 C 1.3157(7) 0.2287(8) 0.2794(3) 0.0604(16) Uani 1 1 d . . . . .
C2 C 1.2527(5) 0.3034(6) 0.2001(3) 0.0394(11) Uani 1 1 d . . . . .
C3 C 0.9033(5) 0.0496(5) 0.1833(3) 0.0428(11) Uani 1 1 d . . . . .
C4 C 0.8455(6) -0.0528(6) 0.2270(3) 0.0481(12) Uani 1 1 d . . . . .
C5 C 0.6958(6) -0.0661(6) 0.2132(3) 0.0427(11) Uani 1 1 d . . . . .
C6 C 0.6033(5) 0.0198(5) 0.1524(3) 0.0383(10) Uani 1 1 d . . . . .
C7 C 0.6706(5) 0.1195(5) 0.1104(3) 0.0321(9) Uani 1 1 d . . . . .
C8 C 0.4461(6) 0.0062(6) 0.1322(3) 0.0473(12) Uani 1 1 d . . . . .
C9 C 0.3594(5) 0.0849(6) 0.0703(3) 0.0442(12) Uani 1 1 d . . . . .
C10 C 0.4247(5) 0.1867(5) 0.0262(3) 0.0353(10) Uani 1 1 d . . . . .
C11 C 0.3391(5) 0.2670(5) -0.0380(3) 0.0391(11) Uani 1 1 d . . . . .
C12 C 0.4073(5) 0.3573(5) -0.0802(3) 0.0400(11) Uani 1 1 d . . . . .
C13 C 0.5608(5) 0.3692(6) -0.0577(3) 0.0398(12) Uani 1 1 d . . . . .
C14 C 0.5790(4) 0.2037(5) 0.0462(3) 0.0300(9) 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'
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
_geom_angle_publ_flag
O2 U1 O1 174.83(16) . . ?
O2 U1 O4 90.41(13) . 3_765 ?
O1 U1 O4 93.04(15) . 3_765 ?
O2 U1 O3 87.60(14) . . ?
O1 U1 O3 91.90(15) . . ?
O4 U1 O3 143.40(11) 3_765 . ?
O2 U1 O4 92.01(13) . . ?
O1 U1 O4 92.84(15) . . ?
O4 U1 O4 67.85(11) 3_765 . ?
O3 U1 O4 75.70(11) . . ?
O2 U1 N1 86.84(14) . . ?
O1 U1 N1 88.07(15) . . ?
O4 U1 N1 141.53(11) 3_765 . ?
O3 U1 N1 74.85(12) . . ?
O4 U1 N1 150.55(11) . . ?
O2 U1 N2 86.17(13) . . ?
O1 U1 N2 90.71(14) . . ?
O4 U1 N2 79.20(11) 3_765 . ?
O3 U1 N2 136.98(12) . . ?
O4 U1 N2 146.99(11) . . ?
N1 U1 N2 62.33(12) . . ?
O2 U1 U1 91.47(11) . 3_765 ?
O1 U1 U1 93.55(12) . 3_765 ?
O4 U1 U1 34.38(7) 3_765 3_765 ?
O3 U1 U1 109.11(8) . 3_765 ?
O4 U1 U1 33.46(7) . 3_765 ?
N1 U1 U1 175.64(9) . 3_765 ?
N2 U1 U1 113.57(8) . 3_765 ?
C3 N1 C7 118.3(4) . . ?
C3 N1 U1 121.8(3) . . ?
C7 N1 U1 119.8(3) . . ?
C13 N2 C14 118.2(4) . . ?
C13 N2 U1 121.8(3) . . ?
C14 N2 U1 119.9(3) . . ?
C2 O3 U1 139.3(3) . . ?
U1 O4 U1 112.15(11) 3_765 . ?
O5 C2 O3 123.2(4) . . ?
O5 C2 C1 119.5(5) . . ?
O3 C2 C1 117.3(5) . . ?
N1 C3 C4 123.0(5) . . ?
C5 C4 C3 119.6(5) . . ?
C4 C5 C6 119.0(4) . . ?
C5 C6 C7 117.8(4) . . ?
C5 C6 C8 121.9(4) . . ?
C7 C6 C8 120.3(5) . . ?
N1 C7 C6 122.3(4) . . ?
N1 C7 C14 118.8(4) . . ?
C6 C7 C14 118.8(4) . . ?
C9 C8 C6 120.7(5) . . ?
C8 C9 C10 120.3(4) . . ?
C11 C10 C14 118.6(5) . . ?
C11 C10 C9 121.5(4) . . ?
C14 C10 C9 119.8(5) . . ?
C12 C11 C10 119.1(4) . . ?
C11 C12 C13 119.7(5) . . ?
N2 C13 C12 122.6(5) . . ?
N2 C14 C10 121.8(4) . . ?
N2 C14 C7 118.2(4) . . ?
C10 C14 C7 120.0(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.766(3) . ?
U1 O1 1.773(4) . ?
U1 O4 2.287(3) 3_765 ?
U1 O3 2.334(3) . ?
U1 O4 2.343(3) . ?
U1 N1 2.646(4) . ?
U1 N2 2.648(3) . ?
U1 U1 3.8419(3) 3_765 ?
N1 C3 1.336(6) . ?
N1 C7 1.362(6) . ?
N2 C13 1.342(6) . ?
N2 C14 1.367(6) . ?
O3 C2 1.276(6) . ?
O4 U1 2.287(3) 3_765 ?
O5 C2 1.222(7) . ?
C1 C2 1.510(7) . ?
C3 C4 1.401(7) . ?
C4 C5 1.374(7) . ?
C5 C6 1.415(7) . ?
C6 C7 1.416(6) . ?
C6 C8 1.436(7) . ?
C7 C14 1.440(6) . ?
C8 C9 1.370(8) . ?
C9 C10 1.441(7) . ?
C10 C11 1.398(7) . ?
C10 C14 1.412(6) . ?
C11 C12 1.371(7) . ?
C12 C13 1.401(6) . ?
