Lithium zincopyrophosphate, Li~2~Zn~3~(P~2~O~7~)~2~
Ji, Lina; Ma, Hongwei; Liang, Jingkui; Acta Crystallographica Section C 65 (2009) i30–i32; doi:10.1107/S0108270109011457

data_2017101
_publ_section_title
;
 Lithium zincopyrophosphate, Li~2~Zn~3~(P~2~O~7~)~2~
;
_journal_coeditor_code           LG3007
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i30
_journal_page_last               i32
_journal_paper_doi               10.1107/S0108270109011457
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Li2 Zn3 (P2 O7)2'
_chemical_formula_moiety         '(Li O14 P4 Zn3) , Li'
_chemical_formula_sum            'Li2 O14 P4 Zn3'
_chemical_formula_weight         557.87
_chemical_name_common            'Lithium zinc(II) pyrophosphate'
_chemical_name_systematic
;
dilithium(I) trizinc(II) bis[diphosphate(4-)]
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1733(3)
_cell_length_b                   13.1797(7)
_cell_length_c                   16.1108(9)
_cell_measurement_reflns_used    5442
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.42
_cell_measurement_theta_min      2.53
_cell_volume                     1098.48(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan at different fixed \f positions'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9756
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.50
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    7.166
_exptl_absorpt_correction_T_max  0.1651
_exptl_absorpt_correction_T_min  0.1151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       granular
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.5572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                1994
_reflns_number_total             2135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3007.cif
_cod_data_source_block           I
_cod_database_code               2017101
_cod_database_fobs_code          2017101