Introducing Uranium as the Activator toward Highly Stable Narrow-Band Green Emitters with Near-Unity Quantum Efficiency
Liu, Wei; Song, Enhai; Cheng, Liwei; Song, Liping; Xie, Jian; Li, Guodong; Zhang, Yugang; Wang, Yanlong; Wang, Yaxing; Xia, Zhiguo; Chai, Zhifang; Wang, Shuao; Chemistry of Materials  (2019) –; doi:10.1021/acs.chemmater.9b03130

data_4003431
_publ_section_title
;
 Introducing Uranium as the Activator toward Highly Stable Narrow-Band
 Green Emitters with Near-Unity Quantum Efficiency
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b03130
_journal_year                    2019
_chemical_formula_moiety         Na[(UO2)B6O10(OH)]3?2H2O
_chemical_formula_sum            'B12 Na2 O26 U2'
_chemical_formula_weight         1067.76
_chemical_melting_point          ?
_chemical_name_common            NaUBO
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 94.208(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4244(9)
_cell_length_b                   11.1727(16)
_cell_length_c                   16.207(2)
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.04
_cell_volume                     1160.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12000
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.694
_diffrn_reflns_theta_min         3.647
_exptl_absorpt_coefficient_mu    14.093
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow-green
_exptl_crystal_density_diffrn    3.056
_exptl_crystal_description       Blcok
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.035
_refine_diff_density_max         3.030
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.030(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2667
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0362P)^2^+9.7371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2587
_reflns_number_total             2735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b03130_si_002.cif
_cod_data_source_block           NaUBO
_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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4003431
_shelx_estimated_absorpt_t_min   0.110
_shelx_estimated_absorpt_t_max   0.350
_shelxl_version_number           2014-3
_shelx_res_checksum              94876
_shelx_hkl_checksum              95373