Aluminum Complexes of Bidentate Fluorinated Alkoxy-Imino Ligands: Syntheses, Structures, and Use in Ring-Opening Polymerization of Cyclic Esters
Bouyahyi, Miloud; Roisnel, Thierry; Carpentier, Jean-François; Organometallics 31 (2012) 1458–; doi:10.1021/om200907x

data_4067912
_publ_section_title
;
 Aluminum Complexes of Bidentate Fluorinated Alkoxy-Imino Ligands:
 Syntheses, Structures, and Use in Ring-Opening Polymerization of Cyclic
 Esters
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1458
_journal_paper_doi               10.1021/om200907x
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H27 Al F12 N2 O2, C7 H8''
_chemical_formula_sum            'C34 H35 Al F12 N2 O2'
_chemical_formula_weight         758.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2008-09-25T18:53:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.84
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.921
_cell_length_b                   10.286
_cell_length_c                   20.408
_cell_measurement_reflns_used    54202
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     3533.565
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.32269E-2
_diffrn_orient_matrix_UB_12      0.938291E-1
_diffrn_orient_matrix_UB_13      0.126174E-1
_diffrn_orient_matrix_UB_21      0.490511E-1
_diffrn_orient_matrix_UB_22      -0.102107E-1
_diffrn_orient_matrix_UB_23      0.313276E-1
_diffrn_orient_matrix_UB_31      0.33391E-1
_diffrn_orient_matrix_UB_32      0.240671E-1
_diffrn_orient_matrix_UB_33      -0.358999E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48176
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.58
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1229P)^2^+1.9121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2301
_reflns_number_gt                4372
_reflns_number_total             8097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200907x_si_001.cif
_cod_data_source_block           complex3b
_cod_original_cell_volume        3533.8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4067912