#------------------------------------------------------------------------------
#$Date: 2017-08-12 06:08:01 +0300 (Sat, 12 Aug 2017) $
#$Revision: 199727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/39/7043963.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_7043963
loop_
_publ_author_name
'Chen, Zhang-Gai'
'Huang, Xia'
'Zhuang, Rongchuan'
'Zhang, Yu'
'Liu, Xin'
'Shi, Tao'
'Wang, Shuai-Hua'
'Wu, Shao-Fan'
'Mi, Jin-Xiao'
'Huang, Ya-Xi'
_publ_section_title
;
 Structural Diversities Induced by Cation Sizes in a Series of
 Fluorogermanophosphates: A2[GeF2(HPO4)2] (A = Na, K, Rb, NH4, and Cs)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02561K
_journal_year                    2017
_chemical_formula_moiety         K2[GeF2(HPO4)2]
_chemical_formula_sum            'F2 Ge H2 K2 O8 P2'
_chemical_formula_weight         380.75
_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_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-21 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.203(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.361(8)
_cell_length_b                   4.602(3)
_cell_length_c                   16.119(11)
_cell_measurement_reflns_used    2548
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.805
_cell_measurement_theta_min      2.646
_cell_volume                     875.9(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005) '
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2014) and WinGX (Farrugia, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'SMART (Bruker, 2001)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2548
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.805
_diffrn_reflns_theta_min         2.646
_exptl_absorpt_coefficient_mu    4.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SMART (Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.79
_exptl_transmission_factor_min   0.75
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1046
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0224
_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)+(0.0345P)²+0.8746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1028
_reflns_number_total             1046
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02561k1.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        875.8(10)
_cod_database_code               7043963
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.323
_shelx_estimated_absorpt_t_max   0.793
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_occupancy
Ge1 Ge 0.2500 0.2500 0.5000 0.00620(12) Uani 1 2 d S P
P1 P 0.25231(5) 0.74373(9) 0.36602(4) 0.00745(15) Uani 1 1 d . .
K1 K 0.48482(4) 0.17367(11) 0.38620(3) 0.01808(14) Uani 1 1 d . .
F1 F 0.10950(10) 0.1069(2) 0.47166(7) 0.0122(2) Uani 1 1 d . .
O1 O 0.20285(12) 0.4849(3) 0.40241(9) 0.0116(3) Uani 1 1 d . .
O2 O 0.30121(12) 0.9717(3) 0.43679(9) 0.0113(3) Uani 1 1 d . .
O3 O 0.34459(13) 0.6693(3) 0.32691(10) 0.0139(3) Uani 1 1 d . .
O4 O 0.14440(12) 0.8641(3) 0.29817(9) 0.0134(3) Uani 1 1 d D .
H4 H 0.157(3) 0.965(7) 0.2615(18) 0.042(10) Uiso 1 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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 Ge1 F1 180.0 7_556 .
F1 Ge1 O1 87.71(6) 7_556 7_556
F1 Ge1 O1 92.29(6) . 7_556
F1 Ge1 O1 92.29(6) 7_556 .
F1 Ge1 O1 87.71(6) . .
O1 Ge1 O1 180.00(5) 7_556 .
F1 Ge1 O2 93.94(7) 7_556 7_566
F1 Ge1 O2 86.06(7) . 7_566
O1 Ge1 O2 90.52(8) 7_556 7_566
O1 Ge1 O2 89.48(8) . 7_566
F1 Ge1 O2 86.06(7) 7_556 1_545
F1 Ge1 O2 93.94(7) . 1_545
O1 Ge1 O2 89.48(8) 7_556 1_545
O1 Ge1 O2 90.52(8) . 1_545
O2 Ge1 O2 180.0 7_566 1_545
F1 Ge1 K1 55.20(5) 7_556 5_656
F1 Ge1 K1 124.80(5) . 5_656
O1 Ge1 K1 43.92(5) 7_556 5_656
O1 Ge1 K1 136.08(5) . 5_656
O2 Ge1 K1 118.36(6) 7_566 5_656
O2 Ge1 K1 61.64(6) 1_545 5_656
F1 Ge1 K1 124.80(5) 7_556 3_455
F1 Ge1 K1 55.20(5) . 3_455
O1 Ge1 K1 136.08(5) 7_556 3_455
O1 Ge1 K1 43.92(5) . 3_455
O2 Ge1 K1 61.64(6) 7_566 3_455
O2 Ge1 K1 118.36(6) 1_545 3_455
K1 Ge1 K1 180.0 5_656 3_455
F1 Ge1 K1 130.72(5) 7_556 7_556
F1 Ge1 K1 49.28(5) . 7_556
O1 Ge1 K1 75.12(6) 7_556 7_556
O1 Ge1 K1 104.88(6) . 7_556
O2 Ge1 K1 41.89(5) 7_566 7_556
O2 Ge1 K1 138.11(5) 1_545 7_556
K1 Ge1 K1 118.60(4) 5_656 7_556
K1 Ge1 K1 61.40(4) 3_455 7_556
F1 Ge1 K1 49.28(5) 7_556 .
F1 Ge1 K1 130.72(5) . .
O1 Ge1 K1 104.88(6) 7_556 .
O1 Ge1 K1 75.12(6) . .
O2 Ge1 K1 138.11(5) 7_566 .
O2 Ge1 K1 41.89(5) 1_545 .
K1 Ge1 K1 61.40(4) 5_656 .
K1 Ge1 K1 118.60(4) 3_455 .
K1 Ge1 K1 180.0 7_556 .
O3 P1 O1 115.04(9) . .
O3 P1 O2 106.70(9) . .
O1 P1 O2 111.13(9) . .
O3 P1 O4 112.77(10) . .
O1 P1 O4 100.93(9) . .
O2 P1 O4 110.27(9) . .
O3 P1 K1 56.60(7) . 1_565
O1 P1 K1 146.23(6) . 1_565
O2 P1 K1 53.13(6) . 1_565
O4 P1 K1 112.47(7) . 1_565
O3 P1 K1 153.36(7) . 3_455
O1 P1 K1 52.13(6) . 3_455
O2 P1 K1 99.92(6) . 3_455
O4 P1 K1 56.65(7) . 3_455
K1 P1 K1 148.24(3) 1_565 3_455
O3 P1 K1 39.98(7) . .
O1 P1 K1 79.02(7) . .
O2 P1 K1 106.49(7) . .
O4 P1 K1 140.25(7) . .
K1 P1 K1 78.47(5) 1_565 .
K1 P1 K1 130.31(4) 3_455 .
F1 K1 O1 77.66(5) 3 3_545
F1 K1 O2 119.89(5) 3 1_545
O1 K1 O2 136.17(6) 3_545 1_545
F1 K1 O3 76.97(6) 3 .
O1 K1 O3 139.49(5) 3_545 .
O2 K1 O3 84.14(6) 1_545 .
F1 K1 O3 168.40(4) 3 1_545
O1 K1 O3 104.56(6) 3_545 1_545
O2 K1 O3 50.77(5) 1_545 1_545
O3 K1 O3 106.62(7) . 1_545
F1 K1 O4 69.48(5) 3 3_545
O1 K1 O4 49.76(5) 3_545 3_545
O2 K1 O4 168.21(4) 1_545 3_545
O3 K1 O4 91.63(6) . 3_545
O3 K1 O4 120.82(5) 1_545 3_545
F1 K1 F1 69.56(5) 3 7_556
O1 K1 F1 127.85(4) 3_545 7_556
O2 K1 F1 50.38(4) 1_545 7_556
O3 K1 F1 69.87(5) . 7_556
O3 K1 F1 100.98(5) 1_545 7_556
O4 K1 F1 137.85(5) 3_545 7_556
F1 K1 O4 110.30(5) 3 4_545
O1 K1 O4 113.31(5) 3_545 4_545
O2 K1 O4 98.24(6) 1_545 4_545
O3 K1 O4 49.77(4) . 4_545
O3 K1 O4 79.54(5) 1_545 4_545
O4 K1 O4 70.83(7) 3_545 4_545
F1 K1 O4 115.57(6) 7_556 4_545
F1 K1 F1 105.27(6) 3 3_545
O1 K1 F1 50.14(4) 3_545 3_545
O2 K1 F1 86.05(5) 1_545 3_545
O3 K1 F1 169.65(4) . 3_545
O3 K1 F1 69.23(6) 1_545 3_545
O4 K1 F1 98.63(5) 3_545 3_545
F1 K1 F1 101.18(5) 7_556 3_545
O4 K1 F1 135.53(4) 4_545 3_545
F1 K1 O2 60.85(5) 3 5_666
O1 K1 O2 49.67(5) 3_545 5_666
O2 K1 O2 101.02(6) 1_545 5_666
O3 K1 O2 134.15(4) . 5_666
O3 K1 O2 111.65(5) 1_545 5_666
O4 K1 O2 89.83(6) 3_545 5_666
F1 K1 O2 78.78(6) 7_556 5_666
O4 K1 O2 160.66(4) 4_545 5_666
F1 K1 O2 45.12(3) 3_545 5_666
F1 K1 P1 145.95(4) 3 1_545
O1 K1 P1 126.42(5) 3_545 1_545
O2 K1 P1 26.15(3) 1_545 1_545
O3 K1 P1 91.16(6) . 1_545
O3 K1 P1 25.67(3) 1_545 1_545
O4 K1 P1 143.63(4) 3_545 1_545
F1 K1 P1 76.40(4) 7_556 1_545
O4 K1 P1 83.72(4) 4_545 1_545
F1 K1 P1 81.42(5) 3_545 1_545
O2 K1 P1 113.35(4) 5_666 1_545
F1 K1 P1 63.20(4) 3 3_545
O1 K1 P1 25.90(4) 3_545 3_545
O2 K1 P1 161.69(4) 1_545 3_545
O3 K1 P1 113.58(5) . 3_545
O3 K1 P1 123.05(4) 1_545 3_545
O4 K1 P1 26.76(3) 3_545 3_545
F1 K1 P1 129.52(3) 7_556 3_545
O4 K1 P1 97.01(5) 4_545 3_545
F1 K1 P1 75.96(4) 3_545 3_545
O2 K1 P1 63.73(5) 5_666 3_545
P1 K1 P1 148.24(3) 1_545 3_545
Ge1 F1 K1 141.65(6) . 3_445
Ge1 F1 K1 104.23(6) . 7_556
K1 F1 K1 110.45(5) 3_445 7_556
Ge1 F1 K1 96.90(6) . 3_455
K1 F1 K1 105.27(6) 3_445 3_455
K1 F1 K1 78.82(5) 7_556 3_455
P1 O1 Ge1 135.78(9) . .
P1 O1 K1 101.96(8) . 3_455
Ge1 O1 K1 108.41(6) . 3_455
P1 O2 Ge1 138.94(10) . 1_565
P1 O2 K1 100.72(7) . 1_565
Ge1 O2 K1 111.66(7) 1_565 1_565
P1 O2 K1 122.46(8) . 5_666
Ge1 O2 K1 88.96(6) 1_565 5_666
K1 O2 K1 78.98(6) 1_565 5_666
P1 O3 K1 120.32(9) . .
P1 O3 K1 97.73(8) . 1_565
K1 O3 K1 106.62(7) . 1_565
P1 O4 K1 96.60(8) . 3_455
P1 O4 K1 132.42(9) . 4
K1 O4 K1 98.88(6) 3_455 4
P1 O4 H4 115(3) . .
K1 O4 H4 148(3) 3_455 .
K1 O4 H4 67(3) 4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 F1 1.7858(15) 7_556
Ge1 F1 1.7858(15) .
Ge1 O1 1.8546(16) 7_556
Ge1 O1 1.8546(16) .
Ge1 O2 1.8601(15) 7_566
Ge1 O2 1.8601(15) 1_545
Ge1 K1 3.7886(18) 5_656
Ge1 K1 3.7886(18) 3_455
Ge1 K1 3.8810(19) 7_556
Ge1 K1 3.8811(19) .
P1 O3 1.4971(17) .
P1 O1 1.5326(16) .
P1 O2 1.5361(16) .
P1 O4 1.5553(17) .
P1 K1 3.4245(18) 1_565
P1 K1 3.432(2) 3_455
P1 K1 3.8333(19) .
K1 F1 2.6439(16) 3
K1 O1 2.769(2) 3_545
K1 O2 2.788(2) 1_545
K1 O3 2.853(2) .
K1 O3 2.885(2) 1_545
K1 O4 2.886(2) 3_545
K1 F1 3.0346(19) 7_556
K1 O4 3.057(2) 4_545
K1 F1 3.1336(19) 3_545
K1 O2 3.335(2) 5_666
K1 P1 3.4245(18) 1_545
K1 P1 3.432(2) 3_545
F1 K1 2.6440(16) 3_445
F1 K1 3.0346(19) 7_556
F1 K1 3.1336(19) 3_455
O1 K1 2.769(2) 3_455
O2 Ge1 1.8601(15) 1_565
O2 K1 2.788(2) 1_565
O2 K1 3.335(2) 5_666
O3 K1 2.885(2) 1_565
O4 K1 2.886(2) 3_455
O4 K1 3.057(2) 4
O4 H4 0.799(18) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O3 0.799(18) 1.705(19) 2.494(2) 169(4) 4
