A uranyl phosphonate framework with a temperature-induced order‒disorder transition and temperature-correlated photoluminescence
Wang, Yi; Wang, Xiangxiang; Zhang, Dongya; Zhou, Fan; Gui, Daxiang; Zheng, Tao; Li, Jiansheng; Chai, Zhifang; Wang, Shuao; CrystEngComm 20 (2018) 3153–; doi:10.1039/C8CE00450A

data_7230541
_publ_section_title
;
 A uranyl phosphonate framework with a temperature-induced order--disorder
 transition and temperature-correlated photoluminescence
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3153
_journal_paper_doi               10.1039/C8CE00450A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         ' C12 H8 O27 P4 U4'
_chemical_formula_sum            'C12 H8 O27 P4 U4'
_chemical_formula_weight         1660.18
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-03-14 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.287(3)
_cell_length_b                   21.287(3)
_cell_length_c                   6.9924(10)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.71
_cell_volume                     3168.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            67796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.706
_exptl_absorpt_coefficient_mu    20.686
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.480
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.937
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.250
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0490P)^2^+108.4512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3380
_reflns_number_total             3622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00450a2.cif
_cod_data_source_block           UPF-1(298K)
_cod_depositor_comments
'Adding full bibliography for 7230541--7230542.cif.'
_cod_original_cell_volume        3168.5(10)
_cod_original_formula_sum        ' C12 H8 O27 P4 U4'
_cod_database_code               7230541
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              98885