K~3~Ga~2~(PO~4~)~3~ and Na~3~Ga(PO~4~)~2~
M. Beaurain; R. Astier; A. van der Lee; P. Armand; Acta Crystallographica Section C 64 (2008) i5–i8; doi:10.1107/S0108270107061963

data_2016396
_publ_section_title
;
 K~3~Ga~2~(PO~4~)~3~ and Na~3~Ga(PO~4~)~2~
;
_journal_coeditor_code           IZ3036
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i5
_journal_page_last               i8
_journal_paper_doi               10.1107/S0108270107061963
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na3 Ga (P O4)2'
_chemical_formula_moiety         'Ga Na3 O8 P2'
_chemical_formula_sum            'Ga Na3 O8 P2'
_chemical_formula_weight         328.64
_chemical_name_systematic
;
trisodium gallium biphosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_cell_angle_alpha                88.970(3)
_cell_angle_beta                 70.982(3)
_cell_angle_gamma                87.949(3)
_cell_formula_units_Z            4
_cell_length_a                   8.8595(3)
_cell_length_b                   8.8773(3)
_cell_length_c                   9.1972(3)
_cell_measurement_reflns_used    7076
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.4234
_cell_measurement_theta_min      2.7660
_cell_volume                     683.41(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>,  1996) and
DRAWxtl (Finger <i>et al.</i>,  2007)
;
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device       'Oxford Diffraction Xcalibur'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13240
_diffrn_reflns_theta_full        28.618
_diffrn_reflns_theta_max         32.521
_diffrn_reflns_theta_min         2.774
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_number         '2 frames'
_exptl_absorpt_coefficient_mu    4.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2007); empirical absorption
correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm]
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.29
_refine_diff_density_min         -1.79
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9991
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000367
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Modified Sheldrick, w = 1/[\s^2^(F^2^) + (0.09P)^2^ + 0.01P],
where P = [max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1379
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                2972
_reflns_number_total             4355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3036.cif
_cod_data_source_block           II
_cod_database_code               2016396
_cod_database_fobs_code          2016396