#------------------------------------------------------------------------------
#$Date: 2020-08-26 04:28:38 +0300 (Wed, 26 Aug 2020) $
#$Revision: 255645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241120.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_7241120
loop_
_publ_author_name
'Tong, Xiao-Lan'
'Wang, Shan'
'Gao, Hong Xia'
'Ge, Ying Chong'
'Zuo, Jun'
'Liu, Fen'
'Ding, Jianhua'
'Xiong, Jianbo'
_publ_section_title
;
 Hydrothermal Synthesis of Two 2D Uranyl Coordination Polymers, Structure,
 Luminescence, and Photocatalytic Degradation of Rhodamine B
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01091J
_journal_year                    2020
_chemical_formula_sum            'C14 H8 O6 U'
_chemical_formula_weight         510.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-06-21 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8713(4)
_cell_length_b                   14.5655(6)
_cell_length_c                   8.7376(4)
_cell_measurement_reflns_used    12220
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1351.50(10)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       ω
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14661
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.034
_exptl_absorpt_correction_T_max  0.2490
_exptl_absorpt_correction_T_min  0.1970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0175
_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)+(0.0178P)²+1.6641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0393
_reflns_number_gt                2049
_reflns_number_total             2372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01091j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1351.49(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7241120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.8088(3) -0.15567(19) 0.0310(3) 0.0245(7) Uani 1 1 d . . .
O5 O 0.3820(3) 0.3832(2) -0.2659(3) 0.0279(7) Uani 1 1 d . . .
O1 O 0.8148(3) -0.24879(19) 0.2326(3) 0.0253(7) Uani 1 1 d . . .
C1 C 0.8520(4) -0.1772(3) 0.1716(5) 0.0195(9) Uani 1 1 d . . .
U1 U 0.353521(14) 0.273410(11) -0.345917(17) 0.01911(6) Uani 1 1 d . . .
C11 C 0.6571(4) 0.1348(3) -0.0233(4) 0.0196(9) Uani 1 1 d . . .
C14 C 0.5547(4) 0.1904(3) -0.1161(5) 0.0219(9) Uani 1 1 d . . .
O4 O 0.5690(3) 0.2292(2) -0.2397(3) 0.0324(7) Uani 1 1 d . . .
O3 O 0.4469(3) 0.19884(19) -0.0763(3) 0.0221(6) Uani 1 1 d . . .
O6 O 0.3283(3) 0.1620(2) -0.4180(3) 0.0301(7) Uani 1 1 d . . .
C10 C 0.7776(4) 0.1431(3) -0.0488(5) 0.0235(10) Uani 1 1 d . . .
H10 H 0.7934 0.1837 -0.1245 0.028 Uiso 1 1 calc R . .
C12 C 0.6347(4) 0.0721(3) 0.0883(4) 0.0214(9) Uani 1 1 d . . .
H12 H 0.5539 0.0656 0.1062 0.026 Uiso 1 1 calc R . .
C6 C 1.0669(4) 0.0209(3) 0.3177(5) 0.0297(11) Uani 1 1 d . . .
H6 H 1.0732 0.0839 0.3033 0.036 Uiso 1 1 calc R . .
C2 C 0.9533(4) -0.1197(3) 0.2654(4) 0.0203(9) Uani 1 1 d . . .
C5 C 1.1649(4) -0.0244(3) 0.4127(5) 0.0360(12) Uani 1 1 d . . .
H5 H 1.2371 0.0076 0.4596 0.043 Uiso 1 1 calc R . .
C3 C 1.0503(4) -0.1641(3) 0.3664(5) 0.0297(11) Uani 1 1 d . . .
H3 H 1.0437 -0.2265 0.3858 0.036 Uiso 1 1 calc R . .
C4 C 1.1569(4) -0.1168(3) 0.4389(5) 0.0374(12) Uani 1 1 d . . .
H4 H 1.2227 -0.1473 0.5050 0.045 Uiso 1 1 calc R . .
C13 C 0.7308(4) 0.0202(3) 0.1713(5) 0.0235(10) Uani 1 1 d . . .
H13 H 0.7145 -0.0216 0.2449 0.028 Uiso 1 1 calc R . .
C7 C 0.9587(4) -0.0245(3) 0.2424(4) 0.0207(9) Uani 1 1 d . . .
C9 C 0.8747(4) 0.0916(3) 0.0372(5) 0.0241(10) Uani 1 1 d . . .
H9 H 0.9558 0.0992 0.0207 0.029 Uiso 1 1 calc R . .
C8 C 0.8535(4) 0.0290(3) 0.1471(5) 0.0204(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'
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
_geom_angle_publ_flag
C1 O2 U1 128.9(3) . 2_644 ?
C1 O1 U1 131.6(3) . 3_655 ?
O2 C1 O1 121.8(4) . . ?
O2 C1 C2 118.5(4) . . ?
O1 C1 C2 119.7(4) . . ?
O6 U1 O5 177.56(13) . . ?
O6 U1 O1 86.10(12) . 3_655 ?
O5 U1 O1 93.43(12) . 3_655 ?
O6 U1 O2 97.09(12) . 2_654 ?
O5 U1 O2 85.18(12) . 2_654 ?
O1 U1 O2 79.36(10) 3_655 2_654 ?
O6 U1 O4 87.42(12) . . ?
O5 U1 O4 90.93(12) . . ?
O1 U1 O4 126.29(10) 3_655 . ?
O2 U1 O4 154.30(10) 2_654 . ?
O6 U1 O3 85.31(11) . 4_565 ?
O5 U1 O3 96.18(11) . 4_565 ?
O1 U1 O3 152.06(10) 3_655 4_565 ?
O2 U1 O3 75.40(9) 2_654 4_565 ?
O4 U1 O3 79.79(9) . 4_565 ?
O6 U1 O3 86.49(11) . . ?
O5 U1 O3 91.07(11) . . ?
O1 U1 O3 74.65(9) 3_655 . ?
O2 U1 O3 153.47(9) 2_654 . ?
O4 U1 O3 51.74(9) . . ?
O3 U1 O3 131.13(11) 4_565 . ?
C10 C11 C12 118.9(4) . . ?
C10 C11 C14 119.6(4) . . ?
C12 C11 C14 121.4(4) . . ?
O4 C14 O3 118.2(4) . . ?
O4 C14 C11 120.2(4) . . ?
O3 C14 C11 121.6(4) . . ?
C14 O4 U1 99.3(2) . . ?
C14 O3 U1 141.7(2) . 4_566 ?
C14 O3 U1 89.8(2) . . ?
U1 O3 U1 121.40(11) 4_566 . ?
C9 C10 C11 120.4(4) . . ?
C13 C12 C11 120.4(4) . . ?
C5 C6 C7 121.8(4) . . ?
C3 C2 C7 120.3(4) . . ?
C3 C2 C1 117.6(4) . . ?
C7 C2 C1 121.8(4) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C3 C2 120.6(4) . . ?
C5 C4 C3 119.4(4) . . ?
C12 C13 C8 120.9(4) . . ?
C6 C7 C2 117.4(4) . . ?
C6 C7 C8 119.3(4) . . ?
C2 C7 C8 123.3(4) . . ?
C8 C9 C10 121.1(4) . . ?
C9 C8 C13 118.1(4) . . ?
C9 C8 C7 121.0(4) . . ?
C13 C8 C7 120.8(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
O2 C1 1.257(4) . ?
O2 U1 2.361(3) 2_644 ?
O5 U1 1.747(3) . ?
O1 C1 1.276(5) . ?
O1 U1 2.288(3) 3_655 ?
C1 C2 1.483(6) . ?
U1 O6 1.741(3) . ?
U1 O1 2.288(3) 3_655 ?
U1 O2 2.361(3) 2_654 ?
U1 O4 2.416(3) . ?
U1 O3 2.475(3) 4_565 ?
U1 O3 2.595(3) . ?
C11 C10 1.381(6) . ?
C11 C12 1.395(5) . ?
C11 C14 1.472(6) . ?
C14 O4 1.258(5) . ?
C14 O3 1.297(5) . ?
O3 U1 2.475(3) 4_566 ?
C10 C9 1.379(6) . ?
C12 C13 1.365(5) . ?
C6 C5 1.373(6) . ?
C6 C7 1.386(6) . ?
C2 C3 1.382(6) . ?
C2 C7 1.405(5) . ?
C5 C4 1.370(6) . ?
C3 C4 1.381(6) . ?
C13 C8 1.401(5) . ?
C7 C8 1.483(5) . ?
C9 C8 1.379(6) . ?
