#------------------------------------------------------------------------------
#$Date: 2017-08-12 06:08:01 +0300 (Sat, 12 Aug 2017) $
#$Revision: 199727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/39/7043961.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_7043961
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_sum            'Cs2 F2 Ge H2 O8 P2'
_chemical_formula_weight         568.37
_space_group_crystal_system      tetragonal
_space_group_IT_number           127
_space_group_name_Hall           '-P 4 2ab'
_space_group_name_H-M_alt        'P 4/m b m'
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.567(8)
_cell_length_b                   8.567(8)
_cell_length_c                   6.389(6)
_cell_measurement_reflns_used    2609
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.601
_cell_measurement_theta_min      3.189
_cell_volume                     468.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       '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 0.985
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SMART (Bruker, 2001)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2609
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.601
_diffrn_reflns_theta_min         3.189
_exptl_absorpt_coefficient_mu    11.313
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Tetragonal bipyramid'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         353
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0388
_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)+6.7140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                319
_reflns_number_total             353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02561k1.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_cell_volume        468.9(10)
_cod_database_code               7043961
_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   0.235
_shelx_estimated_absorpt_t_max   0.397
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z'
'x-1/2, -y-1/2, z'
'y-1/2, x-1/2, z'
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
Ge1 Ge 0.0000 0.0000 0.0000 0.0081(4) Uani 1 8 d S T P
P1 P 0.1740(3) 0.3260(3) 0.0000 0.0102(6) Uani 1 4 d S T P
Cs1 Cs 0.30960(8) 0.19040(8) 0.5000 0.0346(3) Uani 1 4 d S T P
F1 F 0.0000 0.0000 0.2769(13) 0.0257(18) Uani 1 4 d S T P
O1 O 0.1576(7) 0.1490(7) 0.0000 0.0158(13) Uani 1 2 d S TU P
O2 O 0.1030(5) 0.3970(5) 0.1968(10) 0.0167(13) Uani 1 2 d DS T P
H2 H 0.038(5) 0.462(5) 0.16(3) 0.050 Uiso 0.5 2 d DS U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
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'
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'
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 . 9
F1 Ge1 O1 90.0 . .
F1 Ge1 O1 90.0 9 .
F1 Ge1 O1 90.0 . 9
F1 Ge1 O1 90.0 9 9
O1 Ge1 O1 180.0 . 9
F1 Ge1 O1 90.0 . 10
F1 Ge1 O1 90.0 9 10
O1 Ge1 O1 90.0 . 10
O1 Ge1 O1 90.0 9 10
F1 Ge1 O1 90.0 . 2
F1 Ge1 O1 90.0 9 2
O1 Ge1 O1 90.0 . 2
O1 Ge1 O1 90.0 9 2
O1 Ge1 O1 180.0(3) 10 2
O2 P1 O2 111.3(5) 11 .
O2 P1 O1 111.15(16) 11 14_665
O2 P1 O1 111.15(16) . 14_665
O2 P1 O1 111.15(16) 11 .
O2 P1 O1 111.15(16) . .
O1 P1 O1 100.5(5) 14_665 .
O2 P1 Cs1 172.9(3) 11 .
O2 P1 Cs1 61.6(2) . .
O1 P1 Cs1 73.00(10) 14_665 .
O1 P1 Cs1 73.00(10) . .
O2 P1 Cs1 61.6(2) 11 1_554
O2 P1 Cs1 172.9(3) . 1_554
O1 P1 Cs1 73.00(10) 14_665 1_554
O1 P1 Cs1 73.00(10) . 1_554
Cs1 P1 Cs1 125.56(11) . 1_554
O2 Cs1 O2 75.5(2) 11_556 .
O2 Cs1 O2 101.3(2) 11_556 12_656
O2 Cs1 O2 157.39(9) . 12_656
O2 Cs1 O2 157.39(9) 11_556 4
O2 Cs1 O2 101.3(2) . 4
O2 Cs1 O2 89.94(17) 12_656 4
O2 Cs1 O2 157.39(9) 11_556 2_655
O2 Cs1 O2 101.3(2) . 2_655
O2 Cs1 O2 72.9(2) 12_656 2_655
O2 Cs1 O2 45.0(2) 4 2_655
O2 Cs1 O2 101.3(2) 11_556 10_556
O2 Cs1 O2 157.39(9) . 10_556
O2 Cs1 O2 45.0(2) 12_656 10_556
O2 Cs1 O2 72.9(2) 4 10_556
O2 Cs1 O2 89.94(17) 2_655 10_556
O2 Cs1 F1 65.07(7) 11_556 5_556
O2 Cs1 F1 95.05(10) . 5_556
O2 Cs1 F1 64.11(11) 12_656 5_556
O2 Cs1 F1 137.30(12) 4 5_556
O2 Cs1 F1 93.32(13) 2_655 5_556
O2 Cs1 F1 103.91(15) 10_556 5_556
O2 Cs1 F1 95.05(10) 11_556 13_665
O2 Cs1 F1 65.07(7) . 13_665
O2 Cs1 F1 93.32(13) 12_656 13_665
O2 Cs1 F1 103.91(15) 4 13_665
O2 Cs1 F1 64.11(11) 2_655 13_665
O2 Cs1 F1 137.30(12) 10_556 13_665
F1 Cs1 F1 49.2(3) 5_556 13_665
O2 Cs1 F1 65.07(7) 11_556 9_556
O2 Cs1 F1 95.05(10) . 9_556
O2 Cs1 F1 103.91(15) 12_656 9_556
O2 Cs1 F1 93.32(13) 4 9_556
O2 Cs1 F1 137.30(11) 2_655 9_556
O2 Cs1 F1 64.11(11) 10_556 9_556
F1 Cs1 F1 124.4(2) 5_556 9_556
F1 Cs1 F1 155.66(4) 13_665 9_556
O2 Cs1 F1 95.05(10) 11_556 .
O2 Cs1 F1 65.07(7) . .
O2 Cs1 F1 137.30(12) 12_656 .
O2 Cs1 F1 64.11(11) 4 .
O2 Cs1 F1 103.91(15) 2_655 .
O2 Cs1 F1 93.32(13) 10_556 .
F1 Cs1 F1 155.66(4) 5_556 .
F1 Cs1 F1 124.4(2) 13_665 .
F1 Cs1 F1 49.2(3) 9_556 .
O2 Cs1 O1 44.23(15) 11_556 14_666
O2 Cs1 O1 114.28(16) . 14_666
O2 Cs1 O1 57.32(14) 12_656 14_666
O2 Cs1 O1 144.41(13) 4 14_666
O2 Cs1 O1 123.68(15) 2_655 14_666
O2 Cs1 O1 73.66(15) 10_556 14_666
F1 Cs1 O1 43.71(14) 5_556 14_666
F1 Cs1 O1 92.51(16) 13_665 14_666
F1 Cs1 O1 82.80(16) 9_556 14_666
F1 Cs1 O1 129.90(15) . 14_666
O2 Cs1 O1 114.28(16) 11_556 14_665
O2 Cs1 O1 44.23(15) . 14_665
O2 Cs1 O1 123.68(15) 12_656 14_665
O2 Cs1 O1 73.66(15) 4 14_665
O2 Cs1 O1 57.32(14) 2_655 14_665
O2 Cs1 O1 144.41(13) 10_556 14_665
F1 Cs1 O1 92.51(16) 5_556 14_665
F1 Cs1 O1 43.71(14) 13_665 14_665
F1 Cs1 O1 129.90(15) 9_556 14_665
F1 Cs1 O1 82.80(16) . 14_665
O1 Cs1 O1 134.20(18) 14_666 14_665
Ge1 F1 Cs1 114.59(13) . .
Ge1 F1 Cs1 114.59(13) . 9_556
Cs1 F1 Cs1 130.8(3) . 9_556
Ge1 F1 Cs1 114.59(13) . 2
Cs1 F1 Cs1 80.03(10) . 2
Cs1 F1 Cs1 80.03(10) 9_556 2
Ge1 F1 Cs1 114.59(13) . 10_556
Cs1 F1 Cs1 80.03(10) . 10_556
Cs1 F1 Cs1 80.03(10) 9_556 10_556
Cs1 F1 Cs1 130.8(3) 2 10_556
P1 O1 Ge1 138.7(4) . .
P1 O1 Cs1 82.16(12) . .
Ge1 O1 Cs1 110.07(10) . .
P1 O1 Cs1 82.16(12) . 1_554
Ge1 O1 Cs1 110.07(10) . 1_554
Cs1 O1 Cs1 134.20(18) . 1_554
P1 O2 Cs1 93.4(3) . .
P1 O2 Cs1 134.95(8) . 10_566
Cs1 O2 Cs1 86.50(14) . 10_566
P1 O2 Cs1 134.95(8) . 2
Cs1 O2 Cs1 86.50(14) . 2
Cs1 O2 Cs1 90.06(17) 10_566 2
P1 O2 H2 109(10) . .
Cs1 O2 H2 158(10) . .
Cs1 O2 H2 78(10) 10_566 .
Cs1 O2 H2 78(10) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 F1 1.769(8) .
Ge1 F1 1.769(8) 9
Ge1 O1 1.858(6) .
Ge1 O1 1.858(6) 9
Ge1 O1 1.858(6) 10
Ge1 O1 1.858(6) 2
P1 O2 1.523(7) 11
P1 O2 1.523(7) .
P1 O1 1.523(6) 14_665
P1 O1 1.523(6) .
P1 Cs1 3.592(3) .
P1 Cs1 3.592(3) 1_554
Cs1 O2 3.165(6) 11_556
Cs1 O2 3.165(6) .
Cs1 O2 3.261(5) 12_656
Cs1 O2 3.261(5) 4
Cs1 O2 3.261(5) 2_655
Cs1 O2 3.261(5) 10_556
Cs1 F1 3.424(4) 5_556
Cs1 F1 3.424(4) 13_665
Cs1 F1 3.424(4) 9_556
Cs1 F1 3.424(4) .
Cs1 O1 3.468(4) 14_666
Cs1 O1 3.468(4) 14_665
F1 Cs1 3.424(4) 9_556
F1 Cs1 3.424(4) 2
F1 Cs1 3.424(4) 10_556
O1 Cs1 3.468(4) 1_554
O2 Cs1 3.261(5) 10_566
O2 Cs1 3.261(5) 2
O2 H2 0.82(2) .
