Two mixed P-O anionic phosphates with a distinctive structural transformation and deep ultraviolet cutoff edge.
Wu, Lei; Huang, Hongyu; Wang, Jialong; Jing, Qun; Huang, Yi; Yu, Xue; Chen, Zhaohui; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8778–8782; doi:10.1039/d5dt00810g

data_7718695
_publ_section_title
;
 Two mixed P-O anionic phosphates with a distinctive structural
 transformation and deep ultraviolet cutoff edge.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8778
_journal_page_last               8782
_journal_paper_doi               10.1039/d5dt00810g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Cd4 Na3 O18 P5'
_chemical_formula_sum            'Cd4 Na3 O18 P5'
_chemical_formula_weight         961.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-03-03 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                98.2750(10)
_cell_angle_beta                 92.1390(10)
_cell_angle_gamma                90.6220(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7307(3)
_cell_length_b                   9.6642(5)
_cell_length_c                   11.5063(6)
_cell_measurement_reflns_used    5813
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.97
_cell_volume                     740.04(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14860
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.130
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.406
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.315
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0071P)^2^+6.4634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2186
_reflns_number_total             2599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00810g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7718695--7718696.cif.'
_cod_database_code               7718695
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.567
_shelx_estimated_absorpt_t_min   0.567
_olex2_refinement_description
;
1. Shared sites
{Cd2, Na2}
{Cd3, Na3}
{Cd1, Na5}
{Cd5, Na1}
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.005 and sigma for terminal atoms of 0.001
Uanis(Cd2) = Uanis(Na2)
Uanis(Cd3) = Uanis(Na3)
Uiso(Cd1) = Uiso(Na5)
Uiso(Cd5) = Uiso(Na1)
3. Others
 Fixed Sof: Cd1(0.85) Cd2(0.75) Cd3(0.6) Cd5(0.8) Na2(0.25) Na3(0.4) Na5(0.15)
 Na1(0.2)
;
_shelx_res_checksum              15794
_shelx_hkl_checksum              62784
_olex2_submission_special_instructions 'No special instructions were received'