#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:55:23 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228251 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/10/7121019.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_7121019
loop_
_publ_author_name
'Wang, Xia'
'Wang, Yanlong'
'Dai, Xing'
'Silver, Mark A.'
'Liu, Wei'
'Li, Yuxiang'
'Bai, Zhuanling'
'Gui, Daxiang'
'Chen, Lanhua'
'Diwu, Juan'
'Zhou, Ruhong'
'Chai, Zhifang'
'Wang, Shuao'
_publ_section_title
;
 Phase transition triggered aggregation-induced emission in a
 photoluminescent uranyl-organic framework.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              627
_journal_page_last               630
_journal_paper_doi               10.1039/c7cc09594e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C23 H25.80 N O13.40 U'
_chemical_formula_sum            'C23 H25.8 N O13.4 U'
_chemical_formula_weight         768.67
_chemical_name_common            'compound 2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-12-12 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.391(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4098(16)
_cell_length_b                   9.3291(13)
_cell_length_c                   14.383(2)
_cell_measurement_reflns_used    3986
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      24.995
_cell_measurement_theta_min      2.332
_cell_volume                     1521.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34868
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         3.075
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.394
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BULK
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_platon_squeeze_details          As
_refine_diff_density_max         3.003
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.249
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0533
_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)+(0.1009P)²+1.6323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5915
_reflns_number_total             7031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc09594e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121018--7121019.cif.
;
_cod_original_formula_sum        'C23 H25.80 N O13.40 U'
_cod_database_code               7121019
_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
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
U1 U 0.83361(3) 0.66226(17) 0.80681(3) 0.03079(18) Uani 1 1 d . .
O1 O 0.6328(8) 0.5677(12) 0.7691(7) 0.032(2) Uani 1 1 d . .
O2 O 0.2824(7) 0.163(3) 1.0594(6) 0.044(2) Uani 1 1 d . .
O3 O 1.0273(8) 0.169(3) 0.3114(6) 0.044(3) Uani 1 1 d . .
O4 O 0.5038(10) 0.3170(13) 0.3844(8) 0.039(3) Uani 1 1 d . .
C1 C 0.9446(13) 0.2143(18) 0.2576(10) 0.040(4) Uani 1 1 d . .
C2 C 0.5775(13) 0.4297(14) 0.5311(9) 0.026(3) Uani 1 1 d . .
H1 H 0.6474 0.4606 0.5069 0.031 Uiso 1 1 calc R U
C3 C 0.2508(12) 0.2879(16) 0.7198(9) 0.030(3) Uani 1 1 d . .
C4 C 0.1993(13) 0.2156(18) 1.0025(10) 0.043(4) Uani 1 1 d . .
C5 C 0.7015(13) 0.2156(17) 0.4126(11) 0.034(3) Uani 1 1 d . .
H2 H 0.6876 0.1800 0.4723 0.041 Uiso 1 1 calc R U
O5 O 0.9613(11) 0.2430(18) 0.1747(8) 0.063(4) Uani 1 1 d . .
O6 O 0.2600(9) 0.3115(13) 0.6260(7) 0.039(2) Uani 1 1 d . .
C6 C 0.3153(12) 0.181(3) 0.8699(10) 0.040(5) Uani 1 1 d . .
H3 H 0.3689 0.1219 0.9075 0.048 Uiso 1 1 calc R U
O7 O 0.7879(12) 0.8384(14) 0.7770(11) 0.052(3) Uani 1 1 d . .
C7 C 0.8063(12) 0.1935(14) 0.3798(9) 0.029(4) Uani 1 1 d . .
H4 H 0.8674 0.1460 0.4183 0.035 Uiso 1 1 calc R U
O8 O 0.7440(9) 0.5779(12) 0.6541(7) 0.037(2) Uani 1 1 d . .
C8 C 0.4916(13) 0.3499(15) 0.4753(9) 0.028(3) Uani 1 1 d . .
C9 C 0.3879(12) 0.3099(16) 0.5083(10) 0.031(3) Uani 1 1 d . .
H5 H 0.3302 0.2568 0.4699 0.038 Uiso 1 1 calc R U
C10 C 0.3686(11) 0.3488(16) 0.5999(9) 0.028(3) Uani 1 1 d . .
C11 C 0.6474(12) 0.5389(18) 0.6831(9) 0.030(3) Uani 1 1 d . .
C12 C 0.8271(11) 0.2383(19) 0.2917(10) 0.032(3) Uani 1 1 d . .
C13 C 0.5572(13) 0.4627(15) 0.6239(9) 0.024(3) Uani 1 1 d . .
C14 C 0.6294(14) 0.3318(18) 0.2702(12) 0.041(4) Uani 1 1 d . .
H6 H 0.5665 0.3737 0.2305 0.050 Uiso 1 1 calc R U
C15 C 0.1541(13) 0.347(2) 0.7556(12) 0.047(4) Uani 1 1 d . .
H7 H 0.1008 0.4059 0.7174 0.057 Uiso 1 1 calc R U
O9 O 0.1018(11) 0.2423(19) 1.0323(9) 0.073(5) Uani 1 1 d . .
C16 C 0.3319(14) 0.2090(17) 0.7761(12) 0.039(4) Uani 1 1 d . .
H8 H 0.3998 0.1727 0.7514 0.047 Uiso 1 1 calc R U
C17 C 0.1356(14) 0.319(2) 0.8460(11) 0.053(5) Uani 1 1 d . .
H9 H 0.0649 0.3525 0.8678 0.063 Uiso 1 1 calc R U
C18 C 0.4522(12) 0.4269(16) 0.6575(9) 0.029(3) Uani 1 1 d . .
H10 H 0.4371 0.4549 0.7185 0.035 Uiso 1 1 calc R U
C19 C 0.2171(14) 0.2443(19) 0.9077(11) 0.041(4) Uani 1 1 d . .
O10 O 0.8795(10) 0.4843(15) 0.8382(9) 0.050(3) Uani 1 1 d . .
C20 C 0.7349(15) 0.313(2) 0.2372(12) 0.055(5) Uani 1 1 d . .
H11 H 0.7473 0.3497 0.1775 0.067 Uiso 1 1 calc R U
C21 C 0.6110(12) 0.2938(15) 0.3559(10) 0.029(3) 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'
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'
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'
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
O7 U1 O10 179.4(6) . .
O7 U1 O5 89.6(6) . 2_756
O10 U1 O5 90.5(6) . 2_756
O7 U1 O8 89.9(6) . .
O10 U1 O8 90.6(5) . .
O5 U1 O8 119.8(3) 2_756 .
O7 U1 O3 90.3(8) . 2_756
O10 U1 O3 90.2(8) . 2_756
O5 U1 O3 51.9(4) 2_756 2_756
O8 U1 O3 67.9(4) . 2_756
O7 U1 O2 91.0(8) . 2_657
O10 U1 O2 88.4(8) . 2_657
O5 U1 O2 120.5(4) 2_756 2_657
O8 U1 O2 119.8(4) . 2_657
O3 U1 O2 172.2(3) 2_756 2_657
O7 U1 O1 92.1(5) . .
O10 U1 O1 87.8(5) . .
O5 U1 O1 172.7(3) 2_756 .
O8 U1 O1 53.2(3) . .
O3 U1 O1 121.0(4) 2_756 .
O2 U1 O1 66.6(4) 2_657 .
O7 U1 O9 89.7(7) . 2_657
O10 U1 O9 89.7(6) . 2_657
O5 U1 O9 67.8(4) 2_756 2_657
O8 U1 O9 172.4(3) . 2_657
O3 U1 O9 119.7(4) 2_756 2_657
O2 U1 O9 52.7(4) 2_657 2_657
O1 U1 O9 119.3(3) . 2_657
O7 U1 C1 90.7(5) . 2_756
O10 U1 C1 89.7(5) . 2_756
O5 U1 C1 26.3(4) 2_756 2_756
O8 U1 C1 93.5(4) . 2_756
O3 U1 C1 25.6(4) 2_756 2_756
O2 U1 C1 146.7(4) 2_657 2_756
O1 U1 C1 146.5(4) . 2_756
O9 U1 C1 94.0(4) 2_657 2_756
O7 U1 C4 90.2(6) . 2_657
O10 U1 C4 89.1(5) . 2_657
O5 U1 C4 93.9(4) 2_756 2_657
O8 U1 C4 146.3(4) . 2_657
O3 U1 C4 145.8(4) 2_756 2_657
O2 U1 C4 26.6(4) 2_657 2_657
O1 U1 C4 93.2(4) . 2_657
O9 U1 C4 26.1(4) 2_657 2_657
C1 U1 C4 120.2(4) 2_756 2_657
O7 U1 C11 92.6(6) . .
O10 U1 C11 87.7(5) . .
O5 U1 C11 145.9(4) 2_756 .
O8 U1 C11 26.4(3) . .
O3 U1 C11 94.1(4) 2_756 .
O2 U1 C11 93.5(4) 2_657 .
O1 U1 C11 26.9(3) . .
O9 U1 C11 146.2(4) 2_657 .
C1 U1 C11 119.7(4) 2_756 .
C4 U1 C11 120.0(4) 2_657 .
C11 O1 U1 94.0(8) . .
C4 O2 U1 94.4(8) . 2_647
C1 O3 U1 94.7(8) . 2_746
C21 O4 C8 121.3(12) . .
O3 C1 O5 119.0(13) . .
O3 C1 C12 119.9(13) . .
O5 C1 C12 121.1(13) . .
O3 C1 U1 59.6(7) . 2_746
O5 C1 U1 59.4(8) . 2_746
C12 C1 U1 178.7(12) . 2_746
C8 C2 C13 118.5(12) . .
C16 C3 O6 122.7(13) . .
C16 C3 C15 120.4(13) . .
O6 C3 C15 116.8(13) . .
O9 C4 O2 118.5(13) . .
O9 C4 C19 120.8(14) . .
O2 C4 C19 120.7(13) . .
O9 C4 U1 59.5(8) . 2_647
O2 C4 U1 59.0(7) . 2_647
C19 C4 U1 179.0(13) . 2_647
C7 C5 C21 119.1(13) . .
C1 O5 U1 94.3(9) . 2_746
C10 O6 C3 118.4(11) . .
C16 C6 C19 119.1(15) . .
C5 C7 C12 121.6(13) . .
C11 O8 U1 95.1(8) . .
O4 C8 C9 116.9(13) . .
O4 C8 C2 121.7(13) . .
C9 C8 C2 121.2(12) . .
C8 C9 C10 118.9(13) . .
O6 C10 C18 123.0(12) . .
O6 C10 C9 115.4(13) . .
C18 C10 C9 121.5(12) . .
O8 C11 O1 117.5(13) . .
O8 C11 C13 122.1(11) . .
O1 C11 C13 120.4(12) . .
O8 C11 U1 58.6(7) . .
O1 C11 U1 59.1(7) . .
C13 C11 U1 174.3(11) . .
C7 C12 C20 117.5(12) . .
C7 C12 C1 120.6(13) . .
C20 C12 C1 121.8(13) . .
C18 C13 C2 121.1(13) . .
C18 C13 C11 120.0(11) . .
C2 C13 C11 118.9(12) . .
C21 C14 C20 122.1(15) . .
C17 C15 C3 119.7(14) . .
C4 O9 U1 94.4(9) . 2_647
C3 C16 C6 120.7(14) . .
C15 C17 C19 122.4(14) . .
C13 C18 C10 118.7(12) . .
C17 C19 C4 123.1(14) . .
C17 C19 C6 117.3(14) . .
C4 C19 C6 119.3(14) . .
C14 C20 C12 120.2(14) . .
C14 C21 O4 118.9(14) . .
C14 C21 C5 119.1(13) . .
O4 C21 C5 121.7(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O7 1.763(14) .
U1 O10 1.784(13) .
U1 O5 2.444(12) 2_756
U1 O8 2.447(10) .
U1 O3 2.452(8) 2_756
U1 O2 2.453(8) 2_657
U1 O1 2.458(10) .
U1 O9 2.465(12) 2_657
U1 C1 2.832(15) 2_756
U1 C4 2.853(14) 2_657
U1 C11 2.857(14) .
O1 C11 1.294(15) .
O2 C4 1.28(2) .
O2 U1 2.453(8) 2_647
O3 C1 1.229(19) .
O3 U1 2.452(8) 2_746
O4 C21 1.350(18) .
O4 C8 1.365(17) .
C1 O5 1.257(18) .
C1 C12 1.495(18) .
C1 U1 2.832(14) 2_746
C2 C8 1.41(2) .
C2 C13 1.414(18) .
C3 C16 1.37(2) .
C3 O6 1.382(16) .
C3 C15 1.38(2) .
C4 O9 1.261(18) .
C4 C19 1.43(2) .
C4 U1 2.854(14) 2_647
C5 C7 1.35(2) .
C5 C21 1.44(2) .
O5 U1 2.444(12) 2_746
O6 C10 1.379(16) .
C6 C16 1.41(2) .
C6 C19 1.43(2) .
C7 C12 1.379(18) .
O8 C11 1.273(16) .
C8 C9 1.374(19) .
C9 C10 1.407(19) .
C10 C18 1.40(2) .
C11 C13 1.448(19) .
C12 C20 1.42(2) .
C13 C18 1.382(19) .
C14 C21 1.32(2) .
C14 C20 1.35(2) .
C15 C17 1.36(2) .
O9 U1 2.465(12) 2_647
C17 C19 1.40(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.029 -0.061 0.545 659 120 ' '
