Dipotassium nickel(II) bis(dihydrogendiphosphate) dihydrate, K~2~Ni(H~2~P~2~O~7~)~2~.2H~2~O
Alaoui Tahiri, Aziz; Messouri, Ibtissam; Lachkar, Mohammed; Zavalij, Peter Y.; Glaum, Robert; El Bali, Brahim; Ouarsal Rachid; Acta Crystallographica, Section E 60 (2004) i3–i5; doi:10.1107/S1600536803028344

data_2203123
_publ_section_title
;
Dipotassium nickel(II) bis(dihydrogendiphosphate) dihydrate,
K~2~Ni(H~2~P~2~O~7~)~2~.2H~2~O
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i3
_journal_page_last               i5
_journal_paper_doi               10.1107/S1600536803028344
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'K2 Ni2 (H2 P2 O7)2 (H2 O)2'
_chemical_formula_moiety         '(K +)2, Ni 2+, (H2 O7 P2 2-)2, 2(H2 O)'
_chemical_formula_structural     'K2 Ni2 (H2 P2 O7)2 (H2 O)2'
_chemical_formula_sum            'H8 K2 Ni O16 P4'
_chemical_formula_weight         524.85
_chemical_name_systematic
;
Dipotasium nickel bis(dihydrogendiphosphate) dihydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                81.012(2)
_cell_angle_beta                 72.301(2)
_cell_angle_gamma                83.691(2)
_cell_formula_units_Z            1
_cell_length_a                   6.8554(8)
_cell_length_b                   7.3124(9)
_cell_length_c                   7.5610(9)
_cell_measurement_reflns_used    1086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.8
_cell_volume                     355.87(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997) and PLATOB (Spek, 1990)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_database_code_amcsd             0010416
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3793
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        1.10
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    2.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.045P)^2^] P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                1290
_reflns_number_total             1757
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_hbond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2203123
_amcsd_formula_title             K2Ni(H2P2O7)2*2H2O