Aluminum complexes derived from a hexadentate salen-type Schiff base: synthesis, structure, and catalysis for cyclic carbonate synthesis
Xu, Ya; Yuan, Dan; Wang, Yaorong; Yao, Yingming; Dalton Trans.  (2017) –; doi:10.1039/C7DT00789B

data_7042618
_publ_section_title
;
 Aluminum complexes derived from a hexadentate salen-type Schiff base:
 synthesis, structure, and catalysis for cyclic carbonate synthesis
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00789B
_journal_year                    2017
_chemical_formula_moiety         '2(C45 H57 Al N2 O4), 7(C4H8O)'
_chemical_formula_sum            'C118 H170 Al2 N4 O15'
_chemical_formula_weight         1938.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-02 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.819(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.470(2)
_cell_length_b                   14.8888(11)
_cell_length_c                   33.879(3)
_cell_measurement_reflns_used    3474
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.7760
_cell_measurement_theta_min      3.5030
_cell_volume                     11496.0(17)
_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
;
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_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            26816
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46306
_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 yellow'
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.7500
_exptl_crystal_size_mid          0.6500
_exptl_crystal_size_min          0.5500
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10676
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.1189
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3314
_refine_ls_wR_factor_ref         0.3750
_reflns_number_gt                5969
_reflns_number_total             10676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00789b2.cif
_cod_data_source_block           g161125a
_cod_database_code               7042618