Alumazene adducts with pyridines: synthesis, structure, and stability studies.
Löbl, Jiri; Timoshkin, Alexey Y.; Cong, Trinh; Necas, Marek; Roesky, Herbert W.; Pinkas, Jiri; Inorganic chemistry 46 (2007) 5678–5685; doi:10.1021/ic700488p

data_4339708
_publ_section_title
;
 Alumazene adducts with pyridines: synthesis, structure, and stability
 studies.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5678
_journal_page_last               5685
_journal_paper_doi               10.1021/ic700488p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C68 H91 Al3 N6'
_chemical_formula_weight         1073.41
_chemical_name_systematic
; 
 ? 
;
_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            4
_cell_length_a                   12.6189(2)
_cell_length_b                   20.3632(3)
_cell_length_c                   24.1086(4)
_cell_measurement_temperature    120(2)
_cell_volume                     6194.97(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59798
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.9489
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.12(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         10901
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          1.489
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                7722
_reflns_number_total             10901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700488p-file003.cif
_cod_data_source_block           j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6194.98(17)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4339708