Hydrothermal Synthesis of Two 2D Uranyl Coordination Polymers, Structure, Luminescence, and Photocatalytic Degradation of Rhodamine B
Tong, Xiao-Lan; Wang, Shan; Gao, Hong Xia; Ge, Ying Chong; Zuo, Jun; Liu, Fen; Ding, Jianhua; Xiong, Jianbo; CrystEngComm  (2020) –; doi:10.1039/D0CE01091J

data_7241121
_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_moiety         'C19 H17 N O7 U'
_chemical_formula_sum            'C19 H17 N O7 U'
_chemical_formula_weight         609.37
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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                 97.178(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4923(11)
_cell_length_b                   15.3276(17)
_cell_length_c                   12.1504(13)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.15
_cell_volume                     1938.7(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      299.85
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            56670
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.413
_exptl_absorpt_correction_T_max  0.3463
_exptl_absorpt_correction_T_min  0.2840
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.082
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+7.6493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                3025
_reflns_number_total             3433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01091j2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7241121
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N1, C22, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C22
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
N1 \\sim C22: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C22 \\sim N1: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'