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_7247109
_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            'Ca O3 P'
_chemical_formula_weight         119.05
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.6920(2)
_cell_length_b                   6.6920(2)
_cell_length_c                   13.0305(7)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.82516
_cell_volume                     583.54(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.233
_diffrn_reflns_theta_min         3.422
_exptl_absorpt_coefficient_mu    2.464
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.710
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details
;
 Flack x determined using 226 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0251
_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^)+(0.0353P)^2^+0.4461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.486
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                690
_reflns_number_total             712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00464c2.cif
_cod_data_source_block           a_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7247106--7247109.cif.'
_cod_original_cell_volume        583.54(5)
_cod_database_code               7247109
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41539