Dinuclear Aluminum Poly(phenolate) Complexes as Efficient Catalysts for Cyclic Carbonate Synthesis
Gao, Pengfei; Zhao, Zhiwen; Chen, Lijuan; Yuan, Dan; Yao, Yingming; Organometallics 35 (2016) 1707–; doi:10.1021/acs.organomet.6b00153

data_4088523
_publ_section_title
;
 Dinuclear Aluminum Poly(phenolate) Complexes as Efficient Catalysts for
 Cyclic Carbonate Synthesis
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1707
_journal_paper_doi               10.1021/acs.organomet.6b00153
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         '2(C72 H96 Al2 N2 O6, 9(C4H8O)'
_chemical_formula_sum            'C180 H264 Al4 N4 O21'
_chemical_formula_weight         2927.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                96.072(2)
_cell_angle_beta                 110.034(2)
_cell_angle_gamma                93.332(2)
_cell_formula_units_Z            1
_cell_length_a                   14.9781(4)
_cell_length_b                   16.2229(5)
_cell_length_c                   19.5208(5)
_cell_measurement_reflns_used    12788
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.5760
_cell_measurement_theta_min      3.2750
_cell_volume                     4408.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52501
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.7500
_exptl_crystal_size_mid          0.6000
_exptl_crystal_size_min          0.5000
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         18012
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1552P)^2^+4.6984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2816
_reflns_number_gt                12573
_reflns_number_total             18012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00153_si_002.cif
_cod_data_source_block           g150410b
_cod_original_cell_volume        4408.7(2)
_cod_database_code               4088523