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_7704112
_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            'Mg O15 P4 Pb4'
_chemical_formula_weight         1216.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.783(3)
_cell_length_b                   9.914(4)
_cell_length_c                   13.749(5)
_cell_measurement_reflns_used    232
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.93
_cell_measurement_theta_min      4.16
_cell_volume                     1333.5(8)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1453
_diffrn_reflns_av_unetI/netI     0.1550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6718
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.647
_diffrn_reflns_theta_max         24.647
_diffrn_reflns_theta_min         2.533
_exptl_absorpt_coefficient_mu    50.964
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.2570
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   faceindex
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.062
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.065
_refine_diff_density_max         2.152
_refine_diff_density_min         -2.709
_refine_diff_density_rms         0.556
_refine_ls_abs_structure_details
; 
 Flack x determined using 433 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.00105(18)
_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   0.970
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2259
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1553
_reflns_number_total             2259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01070g2.cif
_cod_data_source_block           999
_cod_depositor_comments
'Adding full bibliography for 7704111--7704113.cif.'
_cod_original_cell_volume        1333.4(8)
_cod_database_code               7704112
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              74193