Full-Range Ratiometric Detection of D2O in H2O by a Heterobimetallic Uranyl/Lanthanide Framework with 4f/5f Bimodal Emission
Zhang, Yugang; Chen, Lanhua; Liu, Zhiyong; Liu, Wei; Yuan, Mengjia; Shu, Jie; Wang, Ning; He, Linwei; Zhang, Jiarong; Xie, Jian; Chen, Xijian; Diwu, Juan; ACS Applied Materials & Interfaces  (2020) –; doi:10.1021/acsami.0c02783

data_4517516
_publ_section_title
;
 Full-Range Ratiometric Detection of D2O in H2O by a Heterobimetallic
 Uranyl/Lanthanide Framework with 4f/5f Bimodal Emission
;
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_paper_doi               10.1021/acsami.0c02783
_journal_year                    2020
_chemical_formula_moiety         'C12 H12 Eu O46 P6 U6, 2(C8 H20 N), C8 H12 N'
_chemical_formula_sum            'C36 H64 Eu N3 O46 P6 U6'
_chemical_formula_weight         3040.86
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.971(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.485(4)
_cell_length_b                   17.736(6)
_cell_length_c                   34.901(12)
_cell_measurement_reflns_used    7067
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.648
_cell_measurement_theta_min      2.371
_cell_volume                     7100(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            48400
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.648
_diffrn_reflns_theta_min         2.371
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    14.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             5496
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.643
_exptl_transmission_factor_min   0.360
_refine_diff_density_max         2.440
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8229
_refine_ls_number_restraints     307
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+236.3656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7067
_reflns_number_total             8275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c02783_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'N/A' was changed to '?' --
the value is undefined or not given.

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/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'N/A' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4517516
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              35104
_shelx_hkl_checksum              30878