#------------------------------------------------------------------------------
#$Date: 2017-08-12 06:08:01 +0300 (Sat, 12 Aug 2017) $
#$Revision: 199727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/39/7043960.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_7043960
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         Na2[GeF2(HPO4)2]
_chemical_formula_sum            'F2 Ge H2 Na2 O8 P2'
_chemical_formula_weight         348.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 90.939(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.372(8)
_cell_length_b                   8.562(7)
_cell_length_c                   4.483(3)
_cell_measurement_reflns_used    919
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.09
_cell_volume                     398.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2014) and WinGX (Farrugia, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1212
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.651
_diffrn_reflns_theta_min         3.085
_exptl_absorpt_coefficient_mu    4.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SMART (Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.80
_exptl_transmission_factor_min   0.73
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         507
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0231
_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)+(0.0201P)²+1.2084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                497
_reflns_number_total             507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02561k1.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7043960
_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   0.538
_shelx_estimated_absorpt_t_max   0.809
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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 0.5000 0.5000 0.00738(15) Uani 1 4 d S T P
P1 P 0.0000 0.24379(10) 0.0000 0.0082(2) Uani 1 2 d S T P
F1 F -0.15878(19) 0.5000 0.6563(4) 0.0112(4) Uani 1 2 d S T P
O1 O 0.06104(16) 0.3458(2) 0.7588(4) 0.0108(4) Uani 1 1 d . . .
O2 O 0.10877(18) 0.1451(2) 0.1350(4) 0.0147(4) Uani 1 1 d D . .
H2 H 0.108(6) 0.053(2) 0.125(14) 0.020(18) Uiso 0.5 1 d D . P
Na1 Na 0.2500 0.2500 0.5000 0.0188(4) Uani 1 2 d S . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Na Na 0.0362 0.0249 '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 . 5_566
F1 Ge1 O1 93.51(8) . 6_565
F1 Ge1 O1 86.49(8) 5_566 6_565
F1 Ge1 O1 86.49(8) . 2_556
F1 Ge1 O1 93.51(8) 5_566 2_556
O1 Ge1 O1 180.00(7) 6_565 2_556
F1 Ge1 O1 86.49(8) . 5_566
F1 Ge1 O1 93.51(8) 5_566 5_566
O1 Ge1 O1 89.67(12) 6_565 5_566
O1 Ge1 O1 90.33(12) 2_556 5_566
F1 Ge1 O1 93.51(8) . .
F1 Ge1 O1 86.48(8) 5_566 .
O1 Ge1 O1 90.33(12) 6_565 .
O1 Ge1 O1 89.67(12) 2_556 .
O1 Ge1 O1 180.0 5_566 .
F1 Ge1 Na1 135.27(4) . 4_556
F1 Ge1 Na1 44.73(4) 5_566 4_556
O1 Ge1 Na1 45.10(6) 6_565 4_556
O1 Ge1 Na1 134.90(6) 2_556 4_556
O1 Ge1 Na1 78.63(7) 5_566 4_556
O1 Ge1 Na1 101.37(7) . 4_556
F1 Ge1 Na1 44.73(4) . 2_556
F1 Ge1 Na1 135.27(4) 5_566 2_556
O1 Ge1 Na1 134.90(6) 6_565 2_556
O1 Ge1 Na1 45.10(6) 2_556 2_556
O1 Ge1 Na1 101.37(7) 5_566 2_556
O1 Ge1 Na1 78.63(7) . 2_556
Na1 Ge1 Na1 180.0 4_556 2_556
F1 Ge1 Na1 135.27(4) . .
F1 Ge1 Na1 44.73(4) 5_566 .
O1 Ge1 Na1 101.37(7) 6_565 .
O1 Ge1 Na1 78.63(7) 2_556 .
O1 Ge1 Na1 134.90(6) 5_566 .
O1 Ge1 Na1 45.10(6) . .
Na1 Ge1 Na1 79.08(6) 4_556 .
Na1 Ge1 Na1 100.92(6) 2_556 .
F1 Ge1 Na1 44.73(4) . 3_455
F1 Ge1 Na1 135.27(4) 5_566 3_455
O1 Ge1 Na1 78.63(7) 6_565 3_455
O1 Ge1 Na1 101.37(7) 2_556 3_455
O1 Ge1 Na1 45.10(6) 5_566 3_455
O1 Ge1 Na1 134.90(6) . 3_455
Na1 Ge1 Na1 100.92(6) 4_556 3_455
Na1 Ge1 Na1 79.08(6) 2_556 3_455
Na1 Ge1 Na1 180.0 . 3_455
O2 P1 O2 112.81(15) 2 .
O2 P1 O1 106.47(11) 2 2_556
O2 P1 O1 110.26(11) . 2_556
O2 P1 O1 110.26(11) 2 1_554
O2 P1 O1 106.47(11) . 1_554
O1 P1 O1 110.62(15) 2_556 1_554
O2 P1 Na1 36.54(7) 2 2
O2 P1 Na1 145.16(8) . 2
O1 P1 Na1 97.85(8) 2_556 2
O1 P1 Na1 81.12(8) 1_554 2
O2 P1 Na1 145.16(8) 2 .
O2 P1 Na1 36.54(7) . .
O1 P1 Na1 81.12(8) 2_556 .
O1 P1 Na1 97.85(8) 1_554 .
Na1 P1 Na1 178.21(3) 2 .
O2 P1 Na1 73.03(9) 2 2_556
O2 P1 Na1 107.99(9) . 2_556
O1 P1 Na1 37.97(7) 2_556 2_556
O1 P1 Na1 140.43(8) 1_554 2_556
Na1 P1 Na1 81.67(6) 2 2_556
Na1 P1 Na1 98.30(6) . 2_556
O2 P1 Na1 107.99(9) 2 1_554
O2 P1 Na1 73.03(9) . 1_554
O1 P1 Na1 140.43(8) 2_556 1_554
O1 P1 Na1 37.97(7) 1_554 1_554
Na1 P1 Na1 98.30(6) 2 1_554
Na1 P1 Na1 81.67(6) . 1_554
Na1 P1 Na1 178.24(3) 2_556 1_554
Ge1 F1 Na1 103.96(6) . 2_556
Ge1 F1 Na1 103.96(6) . 3_455
Na1 F1 Na1 122.75(9) 2_556 3_455
P1 O1 Ge1 134.64(11) 1_556 .
P1 O1 Na1 119.23(10) 1_556 .
Ge1 O1 Na1 102.12(8) . .
P1 O2 Na1 120.77(11) . .
P1 O2 H2 122(4) . .
Na1 O2 H2 115(4) . .
O2 Na1 O2 180.0 . 7_556
O2 Na1 O1 87.89(8) . .
O2 Na1 O1 92.11(8) 7_556 .
O2 Na1 O1 92.11(8) . 7_556
O2 Na1 O1 87.89(8) 7_556 7_556
O1 Na1 O1 180.0 . 7_556
O2 Na1 F1 84.32(7) . 5_566
O2 Na1 F1 95.68(7) 7_556 5_566
O1 Na1 F1 61.96(7) . 5_566
O1 Na1 F1 118.04(6) 7_556 5_566
O2 Na1 F1 95.68(7) . 3_545
O2 Na1 F1 84.32(7) 7_556 3_545
O1 Na1 F1 118.04(7) . 3_545
O1 Na1 F1 61.96(6) 7_556 3_545
F1 Na1 F1 180.0 5_566 3_545
O2 Na1 Ge1 76.81(6) . .
O2 Na1 Ge1 103.19(6) 7_556 .
O1 Na1 Ge1 32.77(4) . .
O1 Na1 Ge1 147.23(4) 7_556 .
F1 Na1 Ge1 31.31(5) 5_566 .
F1 Na1 Ge1 148.69(5) 3_545 .
O2 Na1 Ge1 103.19(6) . 3_545
O2 Na1 Ge1 76.81(6) 7_556 3_545
O1 Na1 Ge1 147.23(4) . 3_545
O1 Na1 Ge1 32.77(4) 7_556 3_545
F1 Na1 Ge1 148.69(5) 5_566 3_545
F1 Na1 Ge1 31.31(5) 3_545 3_545
Ge1 Na1 Ge1 180.0 . 3_545
O2 Na1 P1 157.31(5) . 7_556
O2 Na1 P1 22.69(5) 7_556 7_556
O1 Na1 P1 106.95(7) . 7_556
O1 Na1 P1 73.05(7) 7_556 7_556
F1 Na1 P1 117.64(5) 5_566 7_556
F1 Na1 P1 62.36(5) 3_545 7_556
Ge1 Na1 P1 124.74(3) . 7_556
Ge1 Na1 P1 55.26(3) 3_545 7_556
O2 Na1 P1 22.69(5) . .
O2 Na1 P1 157.31(5) 7_556 .
O1 Na1 P1 73.05(7) . .
O1 Na1 P1 106.95(7) 7_556 .
F1 Na1 P1 62.36(5) 5_566 .
F1 Na1 P1 117.64(5) 3_545 .
Ge1 Na1 P1 55.26(4) . .
Ge1 Na1 P1 124.74(4) 3_545 .
P1 Na1 P1 180.0 7_556 .
O2 Na1 P1 88.86(7) . 1_556
O2 Na1 P1 91.14(7) 7_556 1_556
O1 Na1 P1 22.80(4) . 1_556
O1 Na1 P1 157.19(4) 7_556 1_556
F1 Na1 P1 84.73(5) 5_566 1_556
F1 Na1 P1 95.27(5) 3_545 1_556
Ge1 Na1 P1 54.75(3) . 1_556
Ge1 Na1 P1 125.25(3) 3_545 1_556
P1 Na1 P1 98.33(6) 7_556 1_556
P1 Na1 P1 81.67(6) . 1_556
O2 Na1 P1 91.14(7) . 7
O2 Na1 P1 88.86(7) 7_556 7
O1 Na1 P1 157.20(4) . 7
O1 Na1 P1 22.81(4) 7_556 7
F1 Na1 P1 95.27(5) 5_566 7
F1 Na1 P1 84.73(5) 3_545 7
Ge1 Na1 P1 125.25(3) . 7
Ge1 Na1 P1 54.75(3) 3_545 7
P1 Na1 P1 81.67(6) 7_556 7
P1 Na1 P1 98.33(6) . 7
P1 Na1 P1 180.0 1_556 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 F1 1.800(2) .
Ge1 F1 1.800(2) 5_566
Ge1 O1 1.8616(19) 6_565
Ge1 O1 1.8616(19) 2_556
Ge1 O1 1.8616(19) 5_566
Ge1 O1 1.8616(19) .
Ge1 Na1 3.3623(19) 4_556
Ge1 Na1 3.3623(19) 2_556
Ge1 Na1 3.3623(19) .
Ge1 Na1 3.3623(19) 3_455
P1 O2 1.5265(19) 2
P1 O2 1.527(2) .
P1 O1 1.5348(19) 2_556
P1 O1 1.5348(19) 1_554
P1 Na1 3.4000(18) 2
P1 Na1 3.4000(18) .
P1 Na1 3.4556(18) 2_556
P1 Na1 3.4556(18) 1_554
F1 Na1 2.4385(18) 2_556
F1 Na1 2.4385(18) 3_455
O1 P1 1.5347(19) 1_556
O1 Na1 2.436(2) .
O2 Na1 2.356(2) .
O2 H2 0.79(2) .
Na1 O2 2.356(2) 7_556
Na1 O1 2.436(2) 7_556
Na1 F1 2.4385(18) 5_566
Na1 F1 2.4385(18) 3_545
Na1 Ge1 3.3623(19) 3_545
Na1 P1 3.4000(18) 7_556
Na1 P1 3.4556(18) 1_556
Na1 P1 3.4556(18) 7
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
O2 H2 O2 0.79(2) 1.70(2) 2.485(4) 175(7) 6
