#------------------------------------------------------------------------------
#$Date: 2019-01-16 01:00:54 +0200 (Wed, 16 Jan 2019) $
#$Revision: 213081 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/28/7122837.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7122837
loop_
_publ_author_name
'Han, Guopeng'
'Wang, Ying'
'Li, Hao'
'Yang, Zhihua'
'Pan, Shilie'
_publ_section_title
;
 A Lithium Difluorophosphate LiPO2F2 with a Neutral Polytetrahedral
 Microporous Architecture
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC10158B
_journal_year                    2019
_chemical_formula_moiety         '0.06(F32 Li16 O32 P16)'
_chemical_formula_sum            'F2 Li O2 P'
_chemical_formula_weight         107.91
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-12-26 deposited with the CCDC.
2019-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.567(8)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.672(8)
_cell_length_b                   19.310(15)
_cell_length_c                   8.055(6)
_cell_measurement_reflns_used    814
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.46
_cell_volume                     1426.1(19)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4295
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.404
_diffrn_reflns_theta_min         2.109
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0510 before and 0.0407 after correction.
The Ratio of minimum to maximum transmission is 0.8775.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0482
_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/[σ²(Fo²)+(0.0656P)²+2.1741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1101
_reflns_number_total             1618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc10158b2.cif
_cod_data_source_block           22
_cod_original_cell_volume        1426.0(19)
_cod_database_code               7122837
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
P1 P 0.500000 0.81025(5) 0.750000 0.0375(4) Uani 1 2 d S T P
P2 P 0.26362(9) 0.56316(4) 0.73976(11) 0.0400(3) Uani 1 1 d . . .
P3 P 0.500000 0.31217(6) 0.750000 0.0465(4) Uani 1 2 d S T P
F1 F 0.4414(3) 0.86112(13) 0.8543(3) 0.1028(10) Uani 1 1 d . . .
F2 F 0.1815(3) 0.61313(14) 0.8185(4) 0.1002(10) Uani 1 1 d . . .
F3 F 0.1439(3) 0.51193(14) 0.6542(3) 0.1004(10) Uani 1 1 d . . .
F4 F 0.6097(4) 0.26115(16) 0.8550(5) 0.1487(16) Uani 1 1 d . . .
O1 O 0.3769(2) 0.77274(9) 0.6302(2) 0.0374(5) Uani 1 1 d . . .
O2 O 0.3067(2) 0.59965(10) 0.6039(3) 0.0412(6) Uani 1 1 d . . .
O3 O 0.3757(2) 0.52739(10) 0.8799(3) 0.0449(6) Uani 1 1 d . . .
O4 O 0.4360(3) 0.34907(10) 0.8663(3) 0.0444(6) Uani 1 1 d . . .
Li1 Li 0.3151(5) 0.6882(2) 0.5019(6) 0.0367(11) Uani 1 1 d . . .
Li2 Li 0.4325(6) 0.4373(2) 0.9761(6) 0.0394(12) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 P1 F1 99.2(3) . 2_656
F1 P1 Li1 83.82(14) 2_656 8_566
F1 P1 Li1 83.82(14) . 7_566
F1 P1 Li1 95.46(14) . 8_566
F1 P1 Li1 95.46(14) 2_656 7_566
O1 P1 F1 108.47(14) 2_656 2_656
O1 P1 F1 108.96(14) 2_656 .
O1 P1 F1 108.96(14) . 2_656
O1 P1 F1 108.47(14) . .
O1 P1 O1 120.67(17) 2_656 .
O1 P1 Li1 150.07(12) . 8_566
O1 P1 Li1 31.01(12) 2_656 8_566
O1 P1 Li1 31.01(12) . 7_566
O1 P1 Li1 150.07(12) 2_656 7_566
Li1 P1 Li1 178.89(17) 8_566 7_566
F2 P2 F3 100.4(2) . .
F2 P2 Li2 101.16(16) . 5_667
F2 P2 Li2 139.48(14) . 6_565
F3 P2 Li2 138.04(14) . 5_667
F3 P2 Li2 100.47(16) . 6_565
O2 P2 F2 108.53(14) . .
O2 P2 F3 109.37(15) . .
O2 P2 Li2 97.15(14) . 5_667
O2 P2 Li2 31.24(12) . 6_565
O3 P2 F2 109.67(15) . .
O3 P2 F3 108.31(15) . .
O3 P2 O2 118.95(15) . .
O3 P2 Li2 96.03(15) . 6_565
O3 P2 Li2 30.01(12) . 5_667
Li2 P2 Li2 85.53(15) 6_565 5_667
F4 P3 F4 97.7(4) . 2_656
F4 P3 Li1 94.67(15) . 6_566
F4 P3 Li1 94.67(15) 2_656 5_666
F4 P3 Li1 85.15(15) 2_656 6_566
F4 P3 Li1 85.15(15) . 5_666
O4 P3 F4 108.31(16) 2_656 .
O4 P3 F4 108.31(16) . 2_656
O4 P3 F4 109.11(16) 2_656 2_656
O4 P3 F4 109.12(16) . .
O4 P3 O4 121.67(18) 2_656 .
O4 P3 Li1 150.45(13) . 5_666
O4 P3 Li1 150.45(13) 2_656 6_566
O4 P3 Li1 29.81(12) 2_656 5_666
O4 P3 Li1 29.81(12) . 6_566
Li1 P3 Li1 179.73(17) 6_566 5_666
P1 O1 Li1 145.38(19) . .
P1 O1 Li1 126.51(19) . 7_566
Li1 O1 Li1 87.5(2) . 7_566
P2 O2 Li1 144.2(2) . .
P2 O2 Li2 125.92(19) . 6_565
Li1 O2 Li2 88.9(2) . 6_565
P2 O3 Li2 128.14(19) . 5_667
P2 O3 Li2 142.0(2) . .
Li2 O3 Li2 88.9(2) . 5_667
P3 O4 Li1 128.57(19) . 6_566
P3 O4 Li2 143.0(2) . .
Li2 O4 Li1 88.2(2) . 6_566
P1 Li1 P3 102.99(16) 7_566 5_666
O1 Li1 P1 114.79(19) . 7_566
O1 Li1 P1 22.47(9) 7_566 7_566
O1 Li1 P3 102.0(2) . 5_666
O1 Li1 P3 106.7(2) 7_566 5_666
O1 Li1 O1 92.5(2) . 7_566
O1 Li1 O4 117.6(3) 7_566 6_565
O1 Li1 O4 118.0(3) . 6_565
O1 Li1 Li1 47.02(16) . 7_566
O1 Li1 Li1 45.47(15) 7_566 7_566
O1 Li1 Li2 137.2(3) . 6_565
O1 Li1 Li2 130.2(3) 7_566 6_565
O2 Li1 P1 97.1(2) . 7_566
O2 Li1 P3 113.1(2) . 5_666
O2 Li1 O1 125.3(3) . .
O2 Li1 O1 114.4(3) . 7_566
O2 Li1 O4 91.5(2) . 6_565
O2 Li1 Li1 135.6(4) . 7_566
O2 Li1 Li2 46.31(16) . 6_565
O4 Li1 P1 106.0(2) 6_565 7_566
O4 Li1 P3 21.62(9) 6_565 5_666
O4 Li1 Li1 132.4(3) 6_565 7_566
O4 Li1 Li2 45.19(16) 6_565 6_565
Li1 Li1 P1 67.8(2) 7_566 7_566
Li1 Li1 P3 111.1(3) 7_566 5_666
Li1 Li1 Li2 175.0(3) 7_566 6_565
Li2 Li1 P1 108.0(2) 6_565 7_566
Li2 Li1 P3 66.76(17) 6_565 5_666
P2 Li2 P2 94.47(15) 6_566 5_667
O2 Li2 P2 102.3(2) 6_566 5_667
O2 Li2 P2 22.84(9) 6_566 6_566
O2 Li2 O3 116.2(3) 6_566 5_667
O2 Li2 Li1 44.75(16) 6_566 6_566
O2 Li2 Li2 126.9(3) 6_566 5_667
O3 Li2 P2 101.7(2) 5_667 6_566
O3 Li2 P2 21.84(9) 5_667 5_667
O3 Li2 P2 97.8(2) . 6_566
O3 Li2 P2 112.6(2) . 5_667
O3 Li2 O2 113.4(3) . 6_566
O3 Li2 O3 91.1(2) . 5_667
O3 Li2 O4 131.6(3) . .
O3 Li2 Li1 140.4(3) . 6_566
O3 Li2 Li1 127.1(3) 5_667 6_566
O3 Li2 Li2 46.42(16) . 5_667
O3 Li2 Li2 44.69(16) 5_667 5_667
O4 Li2 P2 100.7(2) . 5_667
O4 Li2 P2 114.0(2) . 6_566
O4 Li2 O2 91.3(2) . 6_566
O4 Li2 O3 115.2(3) . 5_667
O4 Li2 Li1 46.62(16) . 6_566
O4 Li2 Li2 140.8(4) . 5_667
Li1 Li2 P2 67.39(16) 6_566 6_566
Li1 Li2 P2 105.2(2) 6_566 5_667
Li1 Li2 Li2 168.1(3) 6_566 5_667
Li2 Li2 P2 104.0(3) 5_667 6_566
Li2 Li2 P2 66.3(2) 5_667 5_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F1 1.515(2) 2_656
P1 F1 1.515(2) .
P1 O1 1.464(2) .
P1 O1 1.464(2) 2_656
P1 Li1 3.077(5) 7_566
P1 Li1 3.077(5) 8_566
P2 F2 1.512(2) .
P2 F3 1.512(2) .
P2 O2 1.469(2) .
P2 O3 1.465(2) .
P2 Li2 3.064(6) 6_565
P2 Li2 3.097(6) 5_667
P3 F4 1.497(3) 2_656
P3 F4 1.497(3) .
P3 O4 1.462(2) .
P3 O4 1.462(2) 2_656
P3 Li1 3.103(5) 6_566
P3 Li1 3.103(5) 5_666
O1 Li1 1.973(5) 7_566
O1 Li1 1.922(5) .
O2 Li1 1.910(5) .
O2 Li2 1.962(6) 6_565
O3 Li2 1.969(6) 5_667
O3 Li2 1.912(5) .
O4 Li1 1.973(5) 6_566
O4 Li2 1.926(5) .
Li1 Li1 2.694(9) 7_566
Li1 Li2 2.713(7) 6_565
Li2 Li2 2.718(9) 5_667
