Dipotassium hexaaquanickel(II) bis[hexafluoridozirconate(IV)]
Oudahmane, Abdelghani; Mnaouer, Noura; El-Ghozzi, Malika; Avignant, Daniel; Acta Crystallographica Section E 67 (2011) i6–i7; doi:10.1107/S160053681005350X

data_2228906
_publ_section_title
;
 Dipotassium hexaaquanickel(II) bis[hexafluoridozirconate(IV)]
;
_journal_coeditor_code           WM2439
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i6
_journal_page_last               i7
_journal_paper_doi               10.1107/S160053681005350X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'K2 [Ni (H2 O)6] [Zr F6]2'
_chemical_formula_moiety         '2(K +), H12 Ni1 O6 2+, 2(F6 Zn1 2-)'
_chemical_formula_structural     'K2 [Ni (H2 O)6][Zr F6]2'
_chemical_formula_sum            'F12 H12 K2 Ni O6 Zr2'
_chemical_formula_weight         655.45
_chemical_name_common            K2Ni[ZrF6]2(H2O)6
_chemical_name_systematic
;
Dipotassium hexaaquanickel bis[hexafluoridozirconate(IV)]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.60900(10)
_cell_length_b                   10.03980(10)
_cell_length_c                   11.78430(10)
_cell_measurement_reflns_used    7940
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.67
_cell_measurement_theta_min      3.70
_cell_volume                     777.786(16)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17267
_diffrn_reflns_theta_full        38.81
_diffrn_reflns_theta_max         38.81
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    3.196
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.571
_refine_ls_extinction_coef       0.0068(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     131
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+0.3179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                3858
_reflns_number_total             4436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2439.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228906
_cod_database_fobs_code          2228906