Di-μ-acetone-κ^2^<i>O</i>:<i>O</i>-bis[(acetone-κ<i>O</i>)aqualithium(I)] di-μ-acetone-κ^2^<i>O</i>:<i>O</i>-bis[diaqualithium(I)] tetrakis{[phthalocyaninato(2{-})-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']lithiate(I)}
Grossie, David A.; Feld, William A.; Scanlon, Lawrence; Sandi, Giselle; Wawrzak, Zdzislaw; Acta Crystallographica Section E 62 (2006) m827–m829; doi:10.1107/S1600536806008488

data_2208772
_publ_section_title
;Di-\m-acetone-\k^2^<i>O</i>:<i>O</i>-bis[(acetone-\k<i>O</i>)aqualithium(I)]
 di-\m-acetone-\k^2^<i>O</i>:<i>O</i>-bis[diaqualithium(I)]
 tetrakis{[phthalocyaninato(2{-})-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']lithiate(I)}
;
_journal_coeditor_code           XU6105
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m827
_journal_page_last               m829
_journal_paper_doi               10.1107/S1600536806008488
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Li2 (C3 H6 O)4 (H2 O)2] [Li2 (C3 H6 O)2 (H2 O)4] [Li (C32 H16 N8)]4'
_chemical_formula_moiety
'C12 H28 Li2 O6 2+, C6 H20 Li2 O6 2+, 4C32 H16 Li N8 -'
_chemical_formula_sum            'C146 H112 Li8 N32 O12'
_chemical_formula_weight         2562.20
_chemical_name_systematic
;
Di-\m-acetone-\k^2^O:O-bis[(acetone-\kO)aqualithium(I)]
di-\m-acetone-\k^2^O:O-bis[diaqualithium(I)]
tetrakis{[phthalocyaninato(2-)-\k^4^N,N',N'',N''']lithiate(I)}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.5838(9)
_cell_angle_beta                 94.1351(9)
_cell_angle_gamma                92.3054(9)
_cell_formula_units_Z            1
_cell_length_a                   12.8017(6)
_cell_length_b                   14.3637(7)
_cell_length_c                   17.3859(8)
_cell_measurement_reflns_used    7231
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.2
_cell_volume                     3118.7(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), MERCURY (Bruno <i>et al.</i>,
2002) and
OSCAIL (McArdle, 1995)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.019
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37676
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         1.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         18798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.049
_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^)+(0.0881P)^2^+0.3984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.127
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                15504
_reflns_number_total             18798
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6105.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (55
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (280
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (340 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (55
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (280
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (340 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208772
_cod_database_fobs_code          2208772