1,3-Di-1-adamantylimidazolium (phthalocyaninato)lithium(I) acetone hemisolvate monohydrate
Grossie, David A; Feld, William A.; Kelley, John; Acta Crystallographica Section E 65 (2009) m72–; doi:10.1107/S1600536808041135

data_2220633
_publ_section_title
;
 1,3-Di-1-adamantylimidazolium (phthalocyaninato)lithium(I) acetone
 hemisolvate monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m72
_journal_paper_doi               10.1107/S1600536808041135
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'(C23 H33 N2) [Li (C32 H16 N8)], 0.5C3 H6 O, H2 O'
_chemical_formula_moiety
'C23 H33 N2 +, C32 H16 Li N8 -, 0.5(C3 H6 O), H2 O'
_chemical_formula_sum            'C56.5 H54 Li N10 O1.5'
_chemical_formula_weight         904.04
_chemical_melting_point          622
_chemical_name_common
;
1,3-Di-1-adamantylimidazolium (phthalocyaninato)lithium(I) acetone
hemisolvate monohydrate
;
_chemical_name_systematic
;
1,3-Bis(1-adamantyl)imidazolium lithium phthalocyanine monohydrate acetone
hemisolvate.
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.374(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.799(3)
_cell_length_b                   17.165(4)
_cell_length_c                   17.831(4)
_cell_measurement_reflns_used    64888
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.127
_cell_measurement_theta_min      2.373
_cell_volume                     4589.1(17)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006),
Ortep-3 for Windows, (Farrugia, 1997),
OSCAIL, (McArdle, 1995)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>, 2004) and publCIF (Westrip, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54676
_diffrn_reflns_theta_full        31.71
_diffrn_reflns_theta_max         31.71
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         14917
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+2.0810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                11038
_reflns_number_total             14917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2558.cif
_cod_data_source_block           I
_cod_original_cell_volume        4588.9(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C56.5 H54 Li1 N10 O1.5'
_cod_database_code               2220633
_cod_database_fobs_code          2220633