#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/60/2016015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016015
loop_
_publ_author_name
'Filaretov, Andrey'
'Schenk, Kurt J.'
'Rusakov, Dmitriy'
'Chapuis, Gervais'
_publ_section_title
;
 Potassium gallium hydrogenphosphate fluoride, K₂Ga[H(HPO₄)₂]F₂
;
_journal_coeditor_code           BC3042
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i54
_journal_page_last               i56
_journal_paper_doi               10.1107/S0108270107025437
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K2 Ga [H (H P O4)2] F2'
_chemical_formula_moiety         'F2 Ga H3 O8 P2 2-, 2(K+)'
_chemical_formula_structural     'K2 Ga [H (H P O4)2] F2'
_chemical_formula_sum            'F2 Ga H3 K2 O8 P2'
_chemical_formula_weight         378.9
_chemical_name_common
'potassium gallium hydrogen phosphate fluoride'
_chemical_name_systematic
;
dipotassium gallium {hydrogen bis[hydrogenphosphate(V)]} difluoride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.941(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7449(6)
_cell_length_b                   8.2814(8)
_cell_length_c                   10.8351(13)
_cell_measurement_reflns_used    24572
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.27
_cell_measurement_theta_min      4.30
_cell_volume                     425.20(8)
_computing_cell_refinement       X-AREA???
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999 or 2001?)'
_computing_publication_material  JANA2000
_computing_structure_refinement
'JANA2000 (Petříček et al.,  2000)'
_computing_structure_solution    'SIR02 (Burla et al.,  2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0031
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11412
_diffrn_reflns_theta_full        38.88
_diffrn_reflns_theta_max         38.88
_diffrn_reflns_theta_min         4.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.65
_exptl_absorpt_correction_T_max  0.6442
_exptl_absorpt_correction_T_min  0.4679
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.9583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'pseudo cubic'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0.0042(4)
_refine_ls_extinction_method
;
B-C type 1 Gaussian isotropic
[Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129--153]
;
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    0
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.23
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.000625F²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0319
_refine_ls_wR_factor_ref         0.0333
_reflns_number_gt                1768
_reflns_number_total             1824
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            bc3042.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016015
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ga Ga1 0.5 0.5 0.5 0.00634(5) Uani d 1
K K1 0.50416(5) 0.09965(3) 0.33230(2) 0.01614(7) Uani d 1
P P1 0.01485(4) 0.26253(3) 0.58517(2) 0.00680(7) Uani d 1
F F1 0.32320(13) 0.40952(8) 0.35374(6) 0.01161(14) Uani d 1
O O1 -0.24822(15) 0.31059(9) 0.50932(7) 0.01073(16) Uani d 1
O O2 0.23576(15) 0.39271(9) 0.60658(7) 0.01034(16) Uani d 1
O O3 0.15181(16) 0.11252(9) 0.52894(9) 0.01435(18) Uani d 1
O O4 -0.09342(17) 0.21143(12) 0.71591(8) 0.0166(2) Uani d 1
H H1 0.025(5) 0.166(3) 0.764(3) 0.035 Uiso d 1
H H2 0.059(12) 0.051(8) 0.509(5) 0.035 Uiso d 0.5
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K 0.201 0.249 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Ga 0.231 1.608 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
F 0.017 0.010 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
P 0.102 0.094 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0682
0 1 -1 0.0638
0 1 1 0.0437
0 -1 -1 0.0760
-3 1 1 0.0607
3 -1 -1 0.0686
-1 1 2 0.0741
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1 Ga1 F1 . 3_666 180 yes
F1 Ga1 O1 . 1_655 88.26(3) yes
F1 Ga1 O1 . 3_566 91.74(3) yes
F1 Ga1 O2 . . 92.53(3) yes
F1 Ga1 O2 . 3_666 87.47(3) yes
F1 Ga1 F1 3_666 . 180 no
F1 Ga1 O1 3_666 1_655 91.74(3) no
F1 Ga1 O1 3_666 3_566 88.26(3) no
F1 Ga1 O2 3_666 . 87.47(3) no
F1 Ga1 O2 3_666 3_666 92.53(3) no
O1 Ga1 O1 1_655 3_566 180 yes
O1 Ga1 O2 1_655 . 90.77(3) yes
O1 Ga1 O2 1_655 3_666 89.23(3) yes
O1 Ga1 O1 3_566 1_655 180 no
O1 Ga1 O2 3_566 . 89.23(3) no
O1 Ga1 O2 3_566 3_666 90.77(3) no
O2 Ga1 O2 . 3_666 180 yes
O2 Ga1 O2 3_666 . 180 no
F1 K1 F1 . 2_645 135.94(2) no
F1 K1 O1 . 1_655 58.49(2) no
F1 K1 O2 . 4_554 85.35(2) no
F1 K1 O3 . . 72.13(2) no
F1 K1 O3 . 3_656 136.71(2) no
F1 K1 O4 . 3_556 124.83(2) no
F1 K1 O4 . 4_654 74.83(2) no
F1 K1 F1 2_645 . 135.94(2) no
F1 K1 O1 2_645 1_655 137.39(2) no
F1 K1 O2 2_645 4_554 59.18(2) no
F1 K1 O3 2_645 . 143.87(2) no
F1 K1 O3 2_645 3_656 81.04(2) no
F1 K1 O4 2_645 3_556 67.87(2) no
F1 K1 O4 2_645 4_654 75.67(2) no
O1 K1 O2 1_655 4_554 139.99(2) no
O1 K1 O3 1_655 . 72.50(2) no
O1 K1 O3 1_655 3_656 79.08(2) no
O1 K1 O4 1_655 3_556 145.90(2) no
O1 K1 O4 1_655 4_654 71.98(2) no
O2 K1 O3 4_554 . 114.81(2) no
O2 K1 O3 4_554 3_656 137.72(3) no
O2 K1 O4 4_554 3_556 67.82(2) no
O2 K1 O4 4_554 4_654 83.13(2) no
O3 K1 O3 . 3_656 88.24(3) no
O3 K1 O4 . 3_556 76.97(2) no
O3 K1 O4 . 4_654 140.44(3) no
O3 K1 O3 3_656 . 88.24(3) no
O3 K1 O4 3_656 3_556 85.23(2) no
O3 K1 O4 3_656 4_654 101.54(2) no
O4 K1 O4 3_556 4_654 141.41(3) no
O4 K1 O4 4_654 3_556 141.41(3) no
O1 P1 O2 . . 116.22(4) yes
O1 P1 O3 . . 110.50(4) yes
O1 P1 O4 . . 105.01(4) yes
O2 P1 O3 . . 109.39(4) yes
O2 P1 O4 . . 107.83(5) yes
O3 P1 O4 . . 107.44(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 F1 . 1.9079(6) yes
Ga1 F1 3_666 1.9079(6) yes
Ga1 O1 1_655 1.9712(7) yes
Ga1 O1 3_566 1.9712(7) yes
Ga1 O2 . 1.9604(7) yes
Ga1 O2 3_666 1.9604(7) yes
K1 F1 . 2.7197(7) yes
K1 F1 2_645 2.7172(7) yes
K1 O1 1_655 2.8070(8) yes
K1 O2 4_554 2.6996(8) yes
K1 O3 . 2.7770(9) yes
K1 O3 3_656 2.7858(8) yes
K1 O4 3_556 3.2562(9) yes
K1 O4 4_654 2.8163(9) yes
P1 F1 . 3.2073(7) yes
P1 F1 3_566 3.2398(7) yes
P1 O1 . 1.5121(7) yes
P1 O2 . 1.5133(7) yes
P1 O3 . 1.5419(8) yes
P1 O4 . 1.5889(9) yes
H1 O4 . 0.84(3) yes
H2 O3 . 0.70(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H1 F1 4_555 0.84(3) 1.79(3) 2.6151(10) 170(3) yes
O3 H2 O3 3_556 0.70(6) 1.72(6) 2.4185(11) 174(7) yes
