Dinuclear Aluminum Complexes as Catalysts for Cycloaddition of CO2to Epoxides
Kim, So Han; Ahn, Duseong; Go, Min Jeong; Park, Myung Hwan; Kim, Min; Lee, Junseong; Kim, Youngjo; Organometallics 33 (2014) 2770–; doi:10.1021/om500257j

data_4083481
_publ_section_title
;
 Dinuclear Aluminum Complexes as Catalysts for Cycloaddition of CO2to
 Epoxides
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2770
_journal_paper_doi               10.1021/om500257j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C18 H44 Al2 N2 O4'
_chemical_formula_weight         406.51
_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                63.527(19)
_cell_angle_beta                 84.114(19)
_cell_angle_gamma                74.61(2)
_cell_formula_units_Z            2
_cell_length_a                   9.613(3)
_cell_length_b                   11.831(4)
_cell_length_c                   12.929(4)
_cell_measurement_reflns_used    848
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.20
_cell_volume                     1268.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4169
_diffrn_reflns_theta_full        17.88
_diffrn_reflns_theta_max         17.88
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9865
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0764P)^2^+0.0778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                1020
_reflns_number_total             1553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500257j_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4083481--4083484.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4083481