#------------------------------------------------------------------------------
#$Date: 2021-07-21 01:34:50 +0300 (Wed, 21 Jul 2021) $
#$Revision: 267648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/40/4004011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4004011
loop_
_publ_author_name
'Wang, Xiaoze'
'Song, Enhai'
'Qin, Lianjie'
'Gui, Daxiang'
'Xu, Zhijun'
'Xie, Jian'
'Lei, Min'
'Zhang, Hongfa'
'Wang, Yanlong'
'Wang, Yaxing'
'Xia, Zhiguo'
'Liu, Wei'
'Du, Wei'
'Wang, Shuao'
_publ_section_title
;
 Fabrication of a Wide Color Gamut pc-WLED Surpassing 107% NTSC Based on a
 Robust Luminescent Uranyl Phosphate
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c00862
_journal_year                    2021
_chemical_formula_moiety         'O6 P U, 8(O)'
_chemical_formula_sum            'O14 P U'
_chemical_formula_weight         493.00
_chemical_melting_point          ?
_chemical_name_common            'uranyl phosphate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9932(16)
_cell_length_b                   6.9932(16)
_cell_length_c                   8.908(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                     435.64(17)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0800
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9183
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.286
_exptl_absorpt_coefficient_mu    18.900
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.759
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.681
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0280
_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/[σ²(Fo²)+(0.0472P)²+3.5611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                316
_reflns_number_total             329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm1c00862_si_002.cif
_cod_data_source_block           UPO
_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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        435.6(2)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4004011
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.110
_shelx_estimated_absorpt_t_max   0.350
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.2500 0.2500 0.40295(6) 0.0115(2) Uani 1 8 d S T P . .
P1 P 0.2500 0.7500 0.5000 0.0145(8) Uani 1 8 d S T P . .
O3 O 0.2500 0.2500 0.2027(16) 0.024(3) Uani 1 8 d S T P . .
O2 O 0.2500 0.2500 0.6045(14) 0.028(4) Uani 1 8 d S T P . .
O1 O 0.2500 0.5753(11) 0.3960(7) 0.036(2) Uani 1 2 d S T P . .
O1W O 0.4802(15) 0.6683(12) 0.1275(8) 0.071(2) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O3 180.0 . . ?
O2 U1 O1 91.55(15) . . ?
O3 U1 O1 88.45(15) . . ?
O2 U1 O1 91.55(15) . 4 ?
O3 U1 O1 88.45(15) . 4 ?
O1 U1 O1 89.958(9) . 4 ?
O2 U1 O1 91.55(15) . 2 ?
O3 U1 O1 88.45(15) . 2 ?
O1 U1 O1 176.9(3) . 2 ?
O1 U1 O1 89.958(8) 4 2 ?
O2 U1 O1 91.55(15) . 3 ?
O3 U1 O1 88.45(15) . 3 ?
O1 U1 O1 89.958(8) . 3 ?
O1 U1 O1 176.9(3) 4 3 ?
O1 U1 O1 89.958(9) 2 3 ?
O1 P1 O1 111.4(3) . 12_666 ?
O1 P1 O1 105.7(5) . 2_565 ?
O1 P1 O1 111.4(3) 12_666 2_565 ?
O1 P1 O1 111.4(3) . 11_566 ?
O1 P1 O1 105.7(5) 12_666 11_566 ?
O1 P1 O1 111.4(3) 2_565 11_566 ?
P1 O1 U1 141.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.795(12) . ?
U1 O3 1.784(15) . ?
U1 O1 2.276(8) . ?
U1 O1 2.276(8) 4 ?
U1 O1 2.276(8) 2 ?
U1 O1 2.276(8) 3 ?
P1 O1 1.533(7) . ?
P1 O1 1.533(7) 12_666 ?
P1 O1 1.533(7) 2_565 ?
P1 O1 1.533(7) 11_566 ?
O1W O1W 1.142(17) 13_575 ?
