Crystal structures and optical properties of two layered lead halide phosphites Pb<sub>3</sub>(HPO<sub>3</sub>)Cl<sub>4</sub>·H<sub>2</sub>O and Pb<sub>3</sub>(HPO<sub>3</sub>)<sub>2</sub>Cl<sub>2</sub>·H<sub>2</sub>O.
Zhao, Zong-Jie; Yan, Yu-Zheng; Fu, Jia-Jian; Wu, Hong-Yan; Zhang, Jian-Han; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4169–4180; doi:10.1039/d5dt03075g

data_7720243
_publ_section_title
;
 Crystal structures and optical properties of two layered lead halide
 phosphites
 Pb<sub>3</sub>(HPO<sub>3</sub>)Cl<sub>4</sub>&#xb7;H<sub>2</sub>O and
 Pb<sub>3</sub>(HPO<sub>3</sub>)<sub>2</sub>Cl<sub>2</sub>&#xb7;H<sub>2</sub>O.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4169
_journal_page_last               4180
_journal_paper_doi               10.1039/d5dt03075g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Cl2 H2 O6 P2 Pb3, 0.5(H4 O2)'
_chemical_formula_sum            'Cl2 H4 O7 P2 Pb3'
_chemical_formula_weight         870.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-01-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-01-28 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.808(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0370(3)
_cell_length_b                   5.4777(2)
_cell_length_c                   14.1283(5)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.1120
_cell_measurement_theta_min      2.8760
_cell_volume                     542.68(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -23.00   3.00   0.50    6.12    --   20.00  54.00 -90.00   52
  2  \w     12.00 110.00   0.50    6.12    --   20.00  54.00 -90.00  196
  3  \w    -71.00 110.00   0.50    6.12    --   20.00  54.00  30.00  362
  4  \w    -16.00   9.00   0.50    6.12    --   20.00  54.00-180.00   50
  5  \w     41.00  66.00   0.50    6.12    --   20.00  54.00-180.00   50
  6  \w     73.00 109.00   0.50    6.12    --   20.00  54.00-180.00   72
  7  \w    -35.00 -10.00   0.50    6.12    --   20.00  54.00 -30.00   50
  8  \w     43.00  68.00   0.50    6.12    --   20.00  54.00 -30.00   50
  9  \w    -17.00   8.00   0.50    6.12    --   20.00  54.00-120.00   50
 10  \w    -69.00 -40.00   0.50    6.12    --   20.00  54.00 -90.00   58
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3525
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         2.894
_exptl_absorpt_coefficient_mu    47.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.327
_exptl_crystal_description       needle
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.340
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1059
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                957
_reflns_number_total             1059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03075g2.cif
_cod_data_source_block           20250624-g2-2
_cod_depositor_comments
'Adding full bibliography for 7720243--7720244.cif.'
_cod_database_code               7720243
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.452
_shelx_estimated_absorpt_t_min   0.164
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All H(H) groups, All O(H) groups
2. Restrained distances
 P1-H1 = P2-H2
 1.3 with sigma of 0.02
 O5-H5B = O5-H5A
 0.85 with sigma of 0.02
 H5B-H5A
 1.4 with sigma of 0.02
3. Others
 Fixed Sof: H5A(0.5)
;
_shelx_res_checksum              39460
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;