Halocarbon and arene coordination of lithium(I) in (1-anilino-3-phenyliminopropenyl)chloro(methyl)aluminium bis{[tetrakis(pentafluorophenyl)borato]lithium} benzene solvate
Guzei, Ilia A.; Radzewich, Catherine E.; Jordan, Richard F.; Acta Crystallographica Section C 56 (2000) 279–281; doi:10.1107/S0108270199012135

data_2010707
_publ_section_title
;
 Halocarbon and arene coordination of lithium(I) in
 (1-anilino-3-phenyliminopropenyl)chloro(methyl)aluminium
 bis{[tetrakis(pentafluorophenyl)borato]lithium} benzene solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              279
_journal_page_last               281
_journal_paper_doi               10.1107/S0108270199012135
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Al Cl (C H3) (C15 H13 N2)] [Li1 (C24 B F20)]2, C6 H6'
_chemical_formula_moiety         '2C24 B1 F20 Li1, C16 H16 Al1 Cl1 N2, C6 H6'
_chemical_formula_sum            'C70 H22 Al B2 Cl F40 Li2 N2'
_chemical_formula_weight         1748.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.7430(10)
_cell_angle_beta                 80.8290(10)
_cell_angle_gamma                64.0770(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2522(9)
_cell_length_b                   13.8727(10)
_cell_length_c                   22.2931(16)
_cell_measurement_reflns_used    4465
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     3339.2(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .912
_diffrn_measured_fraction_theta_max .912
_diffrn_measurement_device_type  'Bruker CCD 1000'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .024
_diffrn_reflns_av_sigmaI/netI    .0773
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17369
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    .230
_exptl_absorpt_correction_T_max  .945
_exptl_absorpt_correction_T_min  .894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .25
_refine_diff_density_max         .34
_refine_diff_density_min         -.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         12479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .933
_refine_ls_R_factor_all          .089
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0350P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .094
_reflns_number_gt                7428
_reflns_number_total             12479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1092.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2010707