Hexaaquanickel(II) dihydrogen hypodiphosphate
Gjikaj, Mimoza; Wu, Peng; Pook, Niels-Patrick; Acta Crystallographica Section E 69 (2013) i83–; doi:10.1107/S1600536813030717

data_2238943
_publ_section_title
;
 Hexaaquanickel(II) dihydrogen hypodiphosphate
;
_journal_coeditor_code           WM2784
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i83
_journal_paper_doi               10.1107/S1600536813030717
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (H2 O)6] (H2 P2 O6)'
_chemical_formula_moiety         'H12 Ni O6 2+, H2 P2 O6 2-'
_chemical_formula_sum            'H14 Ni O12 P2'
_chemical_formula_weight         326.76
_chemical_name_systematic
;
Hexaaquanickel(II) dihydrogen hypodiphosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           '(Sheldrick, 2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.111(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3031(14)
_cell_length_b                   5.8892(8)
_cell_length_c                   9.7620(12)
_cell_measurement_reflns_used    8465
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.88
_cell_volume                     531.80(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8061
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(<i>X-SHAPE</i> and <i>X-RED</i>; Stoe & Cie, 1999, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.444
_refine_diff_density_min         -1.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.1511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                1546
_reflns_number_total             1601
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2784.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238943