#------------------------------------------------------------------------------
#$Date: 2017-08-12 06:08:01 +0300 (Sat, 12 Aug 2017) $
#$Revision: 199727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/39/7043959.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_7043959
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         (NH4)2[GeF2(HPO4)2]
_chemical_formula_sum            'F2 Ge H10 N2 O8 P2'
_chemical_formula_weight         338.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.104(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.353(5)
_cell_length_b                   7.058(5)
_cell_length_c                   8.804(6)
_cell_measurement_reflns_used    2600
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.813
_cell_measurement_theta_min      2.950
_cell_volume                     429.1(5)
_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 0.935
_diffrn_measurement_device_type  'SMART (Bruker, 2001)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2600
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.814
_diffrn_reflns_theta_min         2.950
_exptl_absorpt_coefficient_mu    4.013
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SMART (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1046
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0261
_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)+(0.0298P)²+0.5617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                990
_reflns_number_total             1046
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02561k1.cif
_cod_data_source_block           shelx
_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_database_code               7043959
_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   0.532
_shelx_estimated_absorpt_t_max   0.766
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.0000 0.5000 0.0000 0.00822(13) Uani 1 2 d S P
P1 P 0.15640(9) 0.64970(9) 0.35782(8) 0.01023(16) Uani 1 1 d . .
F1 F -0.2515(2) 0.5517(2) -0.07761(19) 0.0135(3) Uani 1 1 d . .
O2 O 0.0024(3) 0.5855(3) 0.1998(2) 0.0150(4) Uani 1 1 d . .
O3 O -0.0442(3) 0.2500(3) 0.0476(2) 0.0157(4) Uani 1 1 d . .
O4 O 0.3246(3) 0.7552(3) 0.3448(2) 0.0166(4) Uani 1 1 d . .
O5 O 0.2373(3) 0.4664(3) 0.4581(3) 0.0168(4) Uani 1 1 d D .
H5 H 0.155(6) 0.392(6) 0.455(7) 0.069(18) Uiso 1 1 d D .
N1 N 0.4094(4) 0.1513(4) 0.3168(3) 0.0146(5) Uani 1 1 d D .
H1 H 0.485(5) 0.164(6) 0.271(4) 0.032(11) Uiso 1 1 d D .
H2 H 0.454(5) 0.189(5) 0.409(3) 0.029(10) Uiso 1 1 d D .
H3 H 0.379(6) 0.041(3) 0.318(5) 0.034(11) Uiso 1 1 d D .
H4 H 0.323(4) 0.221(5) 0.281(5) 0.032(11) 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
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'
N N 0.0061 0.0033 '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 3_565 .
F1 Ge1 O2 88.13(8) 3_565 3_565
F1 Ge1 O2 91.87(8) . 3_565
F1 Ge1 O2 91.87(8) 3_565 .
F1 Ge1 O2 88.13(8) . .
O2 Ge1 O2 180.0 3_565 .
F1 Ge1 O3 92.41(9) 3_565 3_565
F1 Ge1 O3 87.59(9) . 3_565
O2 Ge1 O3 92.30(9) 3_565 3_565
O2 Ge1 O3 87.70(9) . 3_565
F1 Ge1 O3 87.59(9) 3_565 .
F1 Ge1 O3 92.41(9) . .
O2 Ge1 O3 87.70(9) 3_565 .
O2 Ge1 O3 92.30(9) . .
O3 Ge1 O3 180.0 3_565 .
O4 P1 O2 117.08(12) . .
O4 P1 O3 115.47(12) . 2
O2 P1 O3 105.21(12) . 2
O4 P1 O5 107.07(13) . .
O2 P1 O5 106.70(13) . .
O3 P1 O5 104.29(12) 2 .
P1 O2 Ge1 136.22(13) . .
P1 O3 Ge1 136.56(12) 2_545 .
P1 O5 H5 113(4) . .
H1 N1 H2 111(4) . .
H1 N1 H3 111(4) . .
H2 N1 H3 109(4) . .
H1 N1 H4 110(4) . .
H2 N1 H4 101(4) . .
H3 N1 H4 115(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 F1 1.7749(19) 3_565
Ge1 F1 1.7749(19) .
Ge1 O2 1.854(2) 3_565
Ge1 O2 1.854(2) .
Ge1 O3 1.868(2) 3_565
Ge1 O3 1.868(2) .
P1 O4 1.482(2) .
P1 O2 1.529(2) .
P1 O3 1.532(2) 2
P1 O5 1.564(2) .
O3 P1 1.532(2) 2_545
O5 H5 0.79(2) .
N1 H1 0.791(19) .
N1 H2 0.809(19) .
N1 H3 0.809(19) .
N1 H4 0.777(19) .
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
O5 H5 F1 0.79(2) 2.63(5) 3.100(3) 120(4) 2_545
O5 H5 O2 0.79(2) 2.61(4) 3.253(3) 140(5) 2_545
O5 H5 O3 0.79(2) 2.16(3) 2.891(3) 155(5) 4_566
N1 H1 O4 0.791(19) 2.10(2) 2.881(3) 169(4) 2_645
N1 H2 O4 0.809(19) 2.25(2) 3.022(4) 159(4) 3_666
N1 H4 O5 0.777(19) 2.55(4) 3.030(3) 121(4) .
N1 H3 O4 0.809(19) 2.09(2) 2.893(4) 174(4) 1_545
N1 H4 F1 0.777(19) 2.33(3) 2.915(3) 133(4) 3_565
N1 H4 O2 0.777(19) 2.64(4) 3.017(4) 112(3) 2_545
N1 H4 O5 0.777(19) 2.55(4) 3.030(3) 121(4) .
