Hexakis(μ-quinolin-8-olato)hexalithium(I)]: a centrosymmetric doubly stacked trimer
Begley, William J.; Rajeswaran, Manju; Acta Crystallographica Section E 62 (2006) m1200–m1202; doi:10.1107/S1600536806015601

data_2209211
_publ_section_title
;
 Hexakis(\m-quinolin-8-olato)hexalithium(I)]: a centrosymmetric doubly
 stacked trimer
;
_journal_coeditor_code           HK2033
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1200
_journal_page_last               m1202
_journal_paper_doi               10.1107/S1600536806015601
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Li6 (C9 H6 N O)6]'
_chemical_formula_moiety         'C54 H36 Li6 N6 O6'
_chemical_formula_sum            'C54 H36 Li6 N6 O6'
_chemical_formula_weight         906.54
_chemical_name_common            Liq
_chemical_name_systematic
;
cyclo-Tris(\m-quinolin-8-olato)trilithium(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                63.0430(10)
_cell_angle_beta                 74.0890(10)
_cell_angle_gamma                77.3570(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6725(3)
_cell_length_b                   11.765(4)
_cell_length_c                   11.8623(4)
_cell_measurement_reflns_used    9226
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1150.1(4)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
;
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics
;
SHELXTL and Materials Studio (Accelrys, 2002)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa 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  0.1076
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20408
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.238
_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     325
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0983P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                2683
_reflns_number_total             5275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2033.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1150.0(4)
_cod_original_formula_moiety     'C27 H18 Li3 N3 O3'
_cod_original_formula_iupac      '[Li3 (C9 H6 N O)3]'
_cod_original_formula_sum        'C27 H18 Li3 N3 O3'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     453.27
_cod_database_code               2209211
_cod_database_fobs_code          2209211