Diammonium tris[hexaaquanickel(II)] tetrakis[hydrogenphosphate(III)], (NH~4~)~2~[Ni(H~2~O)~6~]~3~(HPO~3~)~4~
Ouarsal, Rachid; El Bali, Brahim; Lachkar, Mohammed; Dusek, Michal; Fejfarova, Karla; Acta Crystallographica Section E 61 (2005) i171–i173; doi:10.1107/S1600536805021720

data_2206579
_publ_section_title
;
 Diammonium tris[hexaaquanickel(II)] tetrakis[hydrogenphosphate(III)],
 (NH~4~)~2~[Ni(H~2~O)~6~]~3~(HPO~3~)~4~
;
_journal_coeditor_code           WM6080
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i171
_journal_page_last               i173
_journal_paper_doi               10.1107/S1600536805021720
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(N H4)2 [Ni (H2 O)6]3 (H P O3)4'
_chemical_formula_moiety         '2H4 N +, 3(H12 Ni O6), 4(H O3 P)'
_chemical_formula_structural     '(N H4)2 (Ni (H2 O)6)3 (H P O3)4'
_chemical_formula_sum            'H48 N2 Ni3 O30 P4'
_chemical_formula_weight         856.3
_chemical_name_common            'Ammonium nickel phosphite 18-hydrate'
_chemical_name_systematic
;
Diammonium tris[hexaaquanickel(II)] tetrakis[hydrogenphosphate(III)]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.371(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   34.1405(15)
_cell_length_b                   7.0197(3)
_cell_length_c                   6.1550(3)
_cell_measurement_reflns_used    9240
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      3.31
_cell_volume                     1474.66(12)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Petricek <i>et al.</i>, 2000)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      292
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            9240
_diffrn_reflns_reduction_process
; Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2004). The same program was used for indexing of the
crystal shape, its refinement, absorption correction and data scaling.
;
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  0.77551
_exptl_absorpt_correction_T_min  0.57773
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.92792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    15
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1642
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                1377
_reflns_number_total             1642
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm6080.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2206579
_cod_database_fobs_code          2206579