Three diphosphates, α-Li<sub>2</sub>Na<sub>2</sub>P<sub>2</sub>O<sub>7</sub>, Li<sub>8</sub>Pb<sub>3</sub>Ba(P<sub>2</sub>O<sub>7</sub>)<sub>4</sub> and Li<sub>7</sub>Rb(P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>: influences of co-substitution on the crystal structure.
Wen, Ming; Hu, Cong; Wu, Hongping; Yang, Zhihua; Wu, Xiaohong; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6744–6750; doi:10.1039/d0dt01070g

data_7704113
_publ_section_title
;
 Three diphosphates,
 \a-Li<sub>2</sub>Na<sub>2</sub>P<sub>2</sub>O<sub>7</sub>,
 Li<sub>8</sub>Pb<sub>3</sub>Ba(P<sub>2</sub>O<sub>7</sub>)<sub>4</sub>
 and Li<sub>7</sub>Rb(P<sub>2</sub>O<sub>7</sub>)<sub>2</sub>: influences
 of co-substitution on the crystal structure.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6744
_journal_page_last               6750
_journal_paper_doi               10.1039/d0dt01070g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Ba Li8 O28 P8 Pb3'
_chemical_formula_weight         1510.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.709(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.650(4)
_cell_length_b                   9.9763(13)
_cell_length_c                   9.9245(13)
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.21
_cell_volume                     2390.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    23.349
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   faceindex
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.196
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.132
_refine_diff_density_max         3.286
_refine_diff_density_min         -4.758
_refine_diff_density_rms         0.352
_refine_ls_extinction_coef       0.000168(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2744
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0168P)^2^+203.7146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2373
_reflns_number_total             2744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01070g2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7704111--7704113.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ba  Li8 O28 P8 Pb3'
_cod_database_code               7704113
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              4460