#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/71/2017101.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017101
loop_
_publ_author_name
'Ji, Lina'
'Ma, Hongwei'
'Liang, Jingkui'
_publ_section_title
;
 Lithium zincopyrophosphate, Li₂Zn₃(P₂O₇)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       'ω scan at different fixed φ 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/[σ²(Fo²)+(0.0382P)²+0.5572P] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            lg3007.cif
_cod_data_source_block           I
_cod_database_code               2017101
_cod_database_fobs_code          2017101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.40045(4) 0.551978(13) 0.583844(10) 0.01173(6) Uani d . 1 . .
Zn Zn2 1.15622(15) 0.75848(5) 0.83867(4) 0.01006(11) Uani d P 0.50 . .
Li Li2 1.203(3) 0.7504(11) 0.8568(8) 0.031(3) Uani d P 0.50 . .
Li Li1 0.0908(13) 0.3797(7) 0.6966(5) 0.0330(17) Uani d P 0.50 . .
P P1 0.08948(7) 0.35767(3) 0.50417(2) 0.00889(8) Uani d . 1 . .
P P2 0.57046(10) 0.44940(4) 0.7500 0.00920(10) Uani d S 1 . .
P P3 0.65256(10) 0.66147(4) 0.7500 0.00891(10) Uani d S 1 . .
O O1 0.3060(2) 0.43500(8) 0.49561(7) 0.0125(2) Uani d . 1 . .
O O2 -0.0927(2) 0.36027(9) 0.42966(7) 0.0145(2) Uani d . 1 . .
O O3 0.2349(3) 0.2500 0.5000 0.0113(3) Uani d S 1 . .
O O4 -0.0492(3) 0.36465(9) 0.58531(6) 0.0160(2) Uani d . 1 . .
O O5 0.4050(2) 0.45300(9) 0.67297(8) 0.0174(2) Uani d . 1 . .
O O6 0.7589(3) 0.54661(11) 0.7500 0.0123(3) Uani d S 1 . .
O O7 0.4941(2) 0.67266(8) 0.67131(7) 0.0157(2) Uani d . 1 . .
O O8 0.8905(3) 0.72789(13) 0.7500 0.0148(3) Uani d S 1 . .
O O9 1.2491(3) 0.85975(11) 0.7500 0.0140(3) Uani d S 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Zn1 O2 . 5_566 118.94(5) ?
O5 Zn1 O1 . 5_666 121.59(5) ?
O2 Zn1 O1 5_566 5_666 119.45(5) ?
O5 Zn1 O1 . . 90.57(5) ?
O2 Zn1 O1 5_566 . 99.40(5) ?
O1 Zn1 O1 5_666 . 79.08(5) ?
O5 Zn1 O7 . . 90.54(5) ?
O2 Zn1 O7 5_566 . 79.84(5) ?
O1 Zn1 O7 5_666 . 100.54(5) ?
O1 Zn1 O7 . . 178.86(4) ?
O4 Zn2 O9 3_656 . 92.17(6) ?
O4 Zn2 O8 3_656 . 113.30(7) ?
O9 Zn2 O8 . . 78.06(6) ?
O4 Zn2 O7 3_656 6_657 132.70(6) ?
O9 Zn2 O7 . 6_657 96.01(7) ?
O8 Zn2 O7 . 6_657 113.98(7) ?
O4 Zn2 O2 3_656 2_665 92.90(5) ?
O9 Zn2 O2 . 2_665 173.68(7) ?
O8 Zn2 O2 . 2_665 103.32(6) ?
O7 Zn2 O2 6_657 2_665 77.77(5) ?
O7 Li2 O4 6_657 3_656 150.3(10) ?
O7 Li2 O2 6_657 2_665 88.4(5) ?
O4 Li2 O2 3_656 2_665 99.8(7) ?
O7 Li2 O9 6_657 . 94.6(6) ?
O4 Li2 O9 3_656 . 85.1(5) ?
O2 Li2 O9 2_665 . 164.5(9) ?
O7 Li2 O8 6_657 . 107.6(7) ?
O4 Li2 O8 3_656 . 99.5(5) ?
O2 Li2 O8 2_665 . 98.1(7) ?
O9 Li2 O8 . . 66.4(3) ?
O5 Li1 O4 . . 100.6(3) ?
O5 Li1 O9 . 3_646 154.6(5) ?
O4 Li1 O9 . 3_646 93.2(3) ?
O5 Li1 O8 . 3_646 120.0(4) ?
O4 Li1 O8 . 3_646 106.7(4) ?
O9 Li1 O8 3_646 3_646 75.2(3) ?
O4 P1 O1 . . 113.06(7) ?
O4 P1 O2 . . 112.98(7) ?
O1 P1 O2 . . 111.62(7) ?
O4 P1 O3 . . 108.40(5) ?
O1 P1 O3 . . 104.07(7) ?
O2 P1 O3 . . 106.02(5) ?
O9 P2 O5 3_746 6_557 112.12(6) ?
O9 P2 O5 3_746 . 112.12(6) ?
O5 P2 O5 6_557 . 110.73(10) ?
O9 P2 O6 3_746 . 104.42(9) ?
O5 P2 O6 6_557 . 108.57(5) ?
O5 P2 O6 . . 108.57(5) ?
O8 P3 O7 . 6_557 112.58(6) ?
O8 P3 O7 . . 112.58(6) ?
O7 P3 O7 6_557 . 113.40(10) ?
O8 P3 O6 . . 105.45(9) ?
O7 P3 O6 6_557 . 106.01(5) ?
O7 P3 O6 . . 106.01(5) ?
P1 O1 Zn1 . 5_666 132.61(7) ?
P1 O1 Zn1 . . 125.96(6) ?
Zn1 O1 Zn1 5_666 . 100.92(5) ?
P1 O2 Li2 . 2_664 129.4(5) ?
P1 O2 Zn1 . 5_566 126.58(7) ?
Li2 O2 Zn1 2_664 5_566 97.7(4) ?
P1 O2 Zn2 . 2_664 127.49(7) ?
Zn1 O2 Zn2 5_566 2_664 103.02(5) ?
P1 O3 P1 4_556 . 124.19(10) ?
P1 O4 Li2 . 3_646 124.7(4) ?
P1 O4 Zn2 . 3_646 130.16(8) ?
P1 O4 Li1 . . 129.4(2) ?
Li2 O4 Li1 3_646 . 77.8(4) ?
Zn2 O4 Li1 3_646 . 66.3(2) ?
P2 O5 Li1 . . 107.5(2) ?
P2 O5 Zn1 . . 129.57(7) ?
Li1 O5 Zn1 . . 118.2(2) ?
P2 O6 P3 . . 122.77(10) ?
P3 O7 Li2 . 6_457 133.5(4) ?
P3 O7 Zn2 . 6_457 124.71(7) ?
P3 O7 Zn1 . . 126.13(7) ?
Li2 O7 Zn1 6_457 . 93.7(4) ?
Zn2 O7 Zn1 6_457 . 99.17(5) ?
P3 O8 Zn2 . . 132.00(5) ?
P3 O8 Zn2 . 6_557 132.00(5) ?
Zn2 O8 Zn2 . 6_557 89.85(8) ?
P3 O8 Li1 . 3_656 124.6(2) ?
Zn2 O8 Li1 . 3_656 60.55(19) ?
Zn2 O8 Li1 6_557 3_656 93.8(2) ?
P3 O8 Li1 . 8_665 124.6(2) ?
Zn2 O8 Li1 . 8_665 93.8(2) ?
Zn2 O8 Li1 6_557 8_665 60.55(19) ?
Li1 O8 Li1 3_656 8_665 46.5(4) ?
P3 O8 Li2 . . 128.8(4) ?
Zn2 O8 Li2 6_557 . 91.4(4) ?
Li1 O8 Li2 3_656 . 64.5(4) ?
Li1 O8 Li2 8_665 . 98.1(4) ?
P3 O8 Li2 . 6_557 128.8(4) ?
Zn2 O8 Li2 . 6_557 91.4(4) ?
Li1 O8 Li2 3_656 6_557 98.1(4) ?
Li1 O8 Li2 8_665 6_557 64.5(4) ?
Li2 O8 Li2 . 6_557 92.6(8) ?
P2 O9 Li1 3_756 3_656 116.6(3) ?
P2 O9 Li1 3_756 8_665 116.6(3) ?
Li1 O9 Li1 3_656 8_665 51.7(4) ?
P2 O9 Zn2 3_756 6_557 131.92(5) ?
Li1 O9 Zn2 3_656 6_557 100.7(2) ?
Li1 O9 Zn2 8_665 6_557 64.3(3) ?
P2 O9 Zn2 3_756 . 131.92(5) ?
Li1 O9 Zn2 3_656 . 64.3(3) ?
Li1 O9 Zn2 8_665 . 100.7(2) ?
Zn2 O9 Zn2 6_557 . 90.41(7) ?
P2 O9 Li2 3_756 6_557 124.5(4) ?
Li1 O9 Li2 3_656 6_557 108.9(5) ?
Li1 O9 Li2 8_665 6_557 70.1(5) ?
Zn2 O9 Li2 . 6_557 95.3(4) ?
P2 O9 Li2 3_756 . 124.5(4) ?
Li1 O9 Li2 3_656 . 70.1(5) ?
Li1 O9 Li2 8_665 . 108.9(5) ?
Zn2 O9 Li2 6_557 . 95.3(4) ?
Li2 O9 Li2 6_557 . 99.4(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 2.1532(11) yes
Zn1 O1 5_666 1.9935(11) yes
Zn1 O2 5_566 1.9799(11) yes
Zn1 O5 . 1.9401(11) yes
Zn1 O7 . 2.1796(11) yes
Zn1 Zn1 5_666 3.1995(4) ?
Zn1 Zn2 6_457 3.2500(7) ?
Zn2 O2 2_665 2.1694(13) yes
Zn2 O4 3_656 1.9402(14) yes
Zn2 O7 6_657 2.0883(14) yes
Zn2 O8 . 2.0230(12) yes
Zn2 O9 . 2.0132(12) yes
Zn2 Zn2 6_557 2.8572(14) ?
Li2 O2 2_665 1.958(14) yes
Li2 O4 3_656 1.942(15) yes
Li2 O7 6_657 1.876(15) yes
Li2 O9 . 2.257(12) yes
Li2 O8 . 2.381(14) yes
Li1 O4 . 1.944(8) yes
Li1 O5 . 1.929(7) yes
Li1 O9 3_646 1.975(7) yes
Li1 O8 3_646 2.180(9) yes
P1 O4 . 1.4940(11) ?
P1 O1 . 1.5207(11) ?
P1 O2 . 1.5265(12) ?
P1 O3 . 1.6076(8) ?
P2 O9 3_746 1.5059(15) ?
P2 O5 6_557 1.5083(12) ?
P2 O5 . 1.5083(12) ?
P2 O6 . 1.6098(15) ?
P3 O8 . 1.5106(16) ?
P3 O7 6_557 1.5168(11) ?
P3 O7 . 1.5168(11) ?
P3 O6 . 1.6107(15) ?
O1 Zn1 5_666 1.9935(11) ?
O2 Li2 2_664 1.958(14) ?
O2 Zn1 5_566 1.9799(11) ?
O2 Zn2 2_664 2.1694(13) ?
O3 P1 4_556 1.6076(8) ?
O4 Li2 3_646 1.942(15) ?
O4 Zn2 3_646 1.9402(14) ?
O7 Li2 6_457 1.876(15) ?
O7 Zn2 6_457 2.0883(14) ?
O8 Zn2 6_557 2.0230(12) ?
O8 Li1 3_656 2.180(9) ?
O8 Li1 8_665 2.180(9) ?
O8 Li2 6_557 2.381(14) ?
O9 P2 3_756 1.5059(15) ?
O9 Li1 3_656 1.975(7) ?
O9 Li1 8_665 1.975(7) ?
O9 Zn2 6_557 2.0132(12) ?
O9 Li2 6_557 2.257(12) ?
