Dilithium disodium nickel(II) cyclohexaphosphate dodecahydrate, Li~2~Na~2~NiP~6~O~18~·12H~2~O
Abid, Sonia; Al-Deyab, Salem S.; Rzaigui, Mohamed; Acta Crystallographica Section E 68 (2012) i62–i63; doi:10.1107/S1600536812029960

data_2235785
_publ_section_title
;
 Dilithium disodium nickel(II) cyclohexaphosphate dodecahydrate,
 Li~2~Na~2~NiP~6~O~18~&#x00B7;12H~2~O
;
_journal_coeditor_code           FF2073
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i62
_journal_page_last               i63
_journal_paper_doi               10.1107/S1600536812029960
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Li2 Na2 Ni P6 O18, 12H2 O'
_chemical_formula_moiety         'Li2 Na2 Ni O18 P6, 12(H2 O)'
_chemical_formula_sum            'H24 Li2 Na2 Ni O30 P6'
_chemical_formula_weight         808.58
_chemical_name_systematic
;
Dilithium disodium nickel(II) cyclohexaphosphate dodecahydrate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.04(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.728(9)
_cell_length_b                   10.213(2)
_cell_length_c                   14.801(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.77
_cell_measurement_theta_min      8.33
_cell_volume                     2484.0(19)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius MACH-3'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7168
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.8192
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.605
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         6076
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+4.0280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                4296
_reflns_number_total             6076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2073.cif
_cod_data_source_block           I
_cod_original_cell_volume        2484.0(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235785
_cod_database_fobs_code          2235785