Potassium gallium hydrogenphosphate fluoride, K~2~Ga[H(HPO~4~)~2~]F~2~
Filaretov, Andrey; Schenk, Kurt J.; Rusakov, Dmitriy; Chapuis, Gervais; Acta Crystallographica Section C 63 (2007) i54–i56; doi:10.1107/S0108270107025437

data_2016015
_publ_section_title
;
 Potassium gallium hydrogenphosphate fluoride, K~2~Ga[H(HPO~4~)~2~]F~2~
;
_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 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_solution    'SIR02 (Burla <i>et al.</i>,  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/[\s^2^(F)+0.000625F^2^]'
_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>3\s(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