Uranyl phosphonates: crystalline materials and nanosheets for temperature sensing
Wen, Ge-Hua; Chen, Xiu-Mei; Xu, Kui; Xie, Xiaoji; Bao, Song-Song; Zheng, Li-Min; Dalton Transactions  (2021) –; doi:10.1039/D1DT02977K

data_7708824
_publ_section_title
;
 Uranyl phosphonates: crystalline materials and nanosheets for temperature
 sensing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02977K
_journal_year                    2021
_chemical_formula_moiety         'C16 H16 O12 P2 U'
_chemical_formula_sum            'C16 H16 O12 P2 U'
_chemical_formula_weight         700.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-23 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.0580(10)
_cell_angle_beta                 95.0380(10)
_cell_angle_gamma                104.9500(10)
_cell_formula_units_Z            1
_cell_length_a                   5.0269(2)
_cell_length_b                   9.5081(4)
_cell_length_c                   10.7340(5)
_cell_measurement_reflns_used    6643
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      61.667
_cell_measurement_theta_min      7.393
_cell_volume                     481.35(4)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 with Metal-jet'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6518
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.669
_diffrn_reflns_theta_min         7.394
_exptl_absorpt_coefficient_mu    19.272
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.3746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.216
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+2.6130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2213
_reflns_number_total             2213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02977k2.cif
_cod_data_source_block           1
_cod_database_code               7708824
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.113
_shelx_estimated_absorpt_t_max   0.446
_shelx_res_checksum              36712
_shelx_hkl_checksum              48041