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_7247107
_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_sum            'Al O5 P'
_chemical_formula_weight         137.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                89.340(11)
_cell_angle_beta                 67.136(12)
_cell_angle_gamma                87.675(7)
_cell_formula_units_Z            4
_cell_length_a                   6.8925(6)
_cell_length_b                   7.1249(6)
_cell_length_c                   8.6411(14)
_cell_measurement_reflns_used    2282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1910
_cell_measurement_theta_min      2.8400
_cell_volume                     390.68(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.060
_diffrn_measured_fraction_theta_max 0.140
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.060
_diffrn_reflns_Laue_measured_fraction_max 0.140
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            331
_diffrn_reflns_point_group_measured_fraction_full 0.060
_diffrn_reflns_point_group_measured_fraction_max 0.140
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.356
_diffrn_reflns_theta_min         24.715
_exptl_absorpt_coefficient_mu    0.821
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         224
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0916
_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^)+5.8425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2050
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                204
_reflns_number_total             224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00464c2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7247106--7247109.cif.'
_cod_database_code               7247107
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54733