Tetrakis(acetonitrile-κ<i>N</i>)lithium hexafluoridophosphate acetonitrile monosolvate
Seo, Daniel M.; Boyle, Paul D.; Henderson, Wesley A.; Acta Crystallographica Section E 67 (2011) m1148–; doi:10.1107/S1600536811027528

data_2231084
_publ_section_title
;
 Tetrakis(acetonitrile-\k<i>N</i>)lithium hexafluoridophosphate
 acetonitrile monosolvate
;
_journal_coeditor_code           FJ2439
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1148
_journal_paper_doi               10.1107/S1600536811027528
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Li (C2 H3 N)4] P F6, C2 H3 N'
_chemical_formula_moiety         'C8 H12 Li N4 +, F6 P -, C2 H3 N'
_chemical_formula_sum            'C10 H15 F6 Li N5 P'
_chemical_formula_weight         357.18
_chemical_name_systematic
;
Tetrakis(acetonitrile-\k<i>N</i>)lithium hexafluorophosphate acetonitrile
monosolvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   8.6064(3)
_cell_length_b                   21.9864(8)
_cell_length_c                   27.8721(10)
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.87
_cell_volume                     5274.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'cif2tables.py (Boyle, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker--Nonius Kappa Axis X8 APEXII'
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            128974
_diffrn_reflns_theta_full        31.57
_diffrn_reflns_theta_max         31.57
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9443
_exptl_absorpt_correction_T_min  0.8695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.312
_refine_ls_abs_structure_details 'Flack (1983), 7916 Friedel pairs'
_refine_ls_abs_structure_Flack   0.45(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         17572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0925P)^2^+0.5839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                13189
_reflns_number_total             17572
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2439.cif
_cod_data_source_block           I
_cod_database_code               2231084
_cod_database_fobs_code          2231084