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_4333278
_publ_section_title
;
 Alumazene Adducts with Pyridines:&#x00A0; 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            'C56 H78 Al3 N5'
_chemical_formula_weight         902.17
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.90(3)
_cell_angle_beta                 103.11(3)
_cell_angle_gamma                96.52(3)
_cell_formula_units_Z            2
_cell_length_a                   12.847(3)
_cell_length_b                   13.472(3)
_cell_length_c                   16.384(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2738.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17974
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.9581
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0000(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          1.506
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                6388
_reflns_number_total             9360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700488psup1.cif
_cod_data_source_block           lobl3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2738.8(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333278