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_7704111
_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            'Li2 Na2 O7 P2'
_chemical_formula_weight         233.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_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                   13.272(9)
_cell_length_b                   9.007(8)
_cell_length_c                   5.040(3)
_cell_measurement_reflns_used    420
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      4.53
_cell_volume                     602.5(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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0508
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1809
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.363
_diffrn_reflns_theta_min         3.070
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   faceindex
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.135
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
; 
 Flack x determined using 184 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.7(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         638
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0438P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.583
_reflns_Friedel_fraction_full    0.751
_reflns_Friedel_fraction_max     0.725
_reflns_number_gt                580
_reflns_number_total             638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01070g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7704111--7704113.cif.'
_cod_database_code               7704111
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              18970