A series of novel phosphites/phosphates with deep-ultraviolet cut-off edges from 0D polar to 3D non-polar architectures
Hao, Yucheng; Zhang, Yang; Zhang, Yuying; Fu, Zixiang; Heng, Chunyang; Li, Junjie; You, Jiatian; Hu, Kunhong; Lin, Yuan; Li, Haijian; CrystEngComm 25 (2023) 4864–4872; doi:10.1039/D3CE00464C

data_7247108
_publ_section_title
;
 A series of novel phosphites/phosphates with deep-ultraviolet cut-off
 edges from 0D polar to 3D non-polar architectures
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4864
_journal_page_last               4872
_journal_paper_doi               10.1039/D3CE00464C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'Al3 O19.5 P6'
_chemical_formula_sum            'Al3 O19.5 P6'
_chemical_formula_weight         578.76
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_audit_creation_date             2023-07-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2023-07-13 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.9101(7)
_cell_length_b                   7.9101(7)
_cell_length_c                   7.1057(8)
_cell_measurement_reflns_used    1471
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4420
_cell_measurement_theta_min      2.9580
_cell_volume                     385.04(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2245
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.171
_diffrn_reflns_theta_min         2.974
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.496
_exptl_crystal_description       block
_exptl_crystal_F_000             285
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.685
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         342
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0923P)^2^+1.9093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                289
_reflns_number_total             342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00464c2.cif
_cod_data_source_block           a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7247106--7247109.cif.'
_cod_original_cell_volume        385.04(8)
_cod_original_formula_sum        'Al3 O19.50 P6'
_cod_database_code               7247108
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Al1) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
2. Others
 Fixed Sof: Al1(0.25) O3(0.125)
;
_shelx_res_checksum              68818
_olex2_submission_special_instructions 'No special instructions were received'