Phenolate Substituent Effects on Ring-Opening Polymerization of ε-Caprolactone by Aluminum Complexes Bearing 2-(Phenyl-2-olate)-6-(1-amidoalkyl)pyridine Pincers
Alkarekshi, Wafaa; Armitage, Andrew P.; Boyron, Olivier; Davies, Christopher J.; Govere, Matifadza; Gregory, Andrew; Singh, Kuldip; Solan, Gregory A.; Organometallics 32 (2013) 249–; doi:10.1021/om301057d

data_4079922
_publ_section_title
;
 Phenolate Substituent Effects on Ring-Opening Polymerization of
 \e-Caprolactone by Aluminum Complexes Bearing
 2-(Phenyl-2-olate)-6-(1-amidoalkyl)pyridine Pincers
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              249
_journal_paper_doi               10.1021/om301057d
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C29 H35 Al F N3 O'
_chemical_formula_sum            'C29 H35 Al F N3 O'
_chemical_formula_weight         487.58
_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                115.301(10)
_cell_angle_beta                 99.181(11)
_cell_angle_gamma                96.245(11)
_cell_formula_units_Z            2
_cell_length_a                   9.569(6)
_cell_length_b                   12.089(8)
_cell_length_c                   13.003(8)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.807
_cell_measurement_theta_min      2.492
_cell_volume                     1315.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10252
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 4894 reflections(SADABS);Rint 0.1609 before
correction and 0.0357 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0631P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                3814
_reflns_number_total             5093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301057d_si_002.cif
_cod_data_source_block           10078
_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        1315.9(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079922