Potassium nickel(II) gallium phosphate hydrate, K[NiGa~2~(PO~4~)~3~(H~2~O)~2~]
Chippindale, Ann M.; Sharma, Arun V.; Hibble, Simon J.; Acta Crystallographica Section E 65 (2009) i38–i39; doi:10.1107/S1600536809015438

data_2221661
_publ_section_title
;
 Potassium nickel(II) gallium phosphate hydrate,
 K[NiGa~2~(PO~4~)~3~(H~2~O)~2~]
;
_journal_coeditor_code           FI2077
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i38
_journal_page_last               i39
_journal_paper_doi               10.1107/S1600536809015438
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'K [Ni Ga2 (P O4)3 (H2 O)2]'
_chemical_formula_moiety         'K +, Ga2 H4 Ni O14 P3 -'
_chemical_formula_sum            'Ga2 H4 K Ni O14 P3'
_chemical_formula_weight         558.17
_chemical_name_systematic
;
potassium nickel(II) digallium tris(phosphate) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 107.680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2095(13)
_cell_length_b                   10.1733(9)
_cell_length_c                   8.8130(9)
_cell_measurement_reflns_used    3597
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      3
_cell_volume                     1128.4(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3597
_diffrn_reflns_theta_full        30.640
_diffrn_reflns_theta_max         32.596
_diffrn_reflns_theta_min         2.574
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.270
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0401
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1667
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 18.9 -12.3 16.6
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0249
_refine_ls_wR_factor_gt          0.0247
_refine_ls_wR_factor_ref         0.0245
_reflns_number_gt                1734
_reflns_number_total             1913
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2077.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221661
_cod_database_fobs_code          2221661