Insight into Varied Reaction Pathways for O‒H and N‒H Bond Activation by Bis(imino)pyridine Complexes of Al(III)
Sherbow, Tobias J.; Carr, Cody R.; Saisu, Tomoya; Fettinger, James C.; Berben, Louise A.; Organometallics 35 (2015) 9–; doi:10.1021/acs.organomet.5b00743

data_4087935
_publ_section_title
;
 Insight into Varied Reaction Pathways for O--H and N--H Bond Activation
 by Bis(imino)pyridine Complexes of Al(III)
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              9
_journal_paper_doi               10.1021/acs.organomet.5b00743
_journal_volume                  35
_journal_year                    2015
_chemical_formula_moiety         'C51 H55 Al F3 N3 O'
_chemical_formula_sum            'C51 H55 Al F3 N3 O'
_chemical_formula_weight         809.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                101.4104(7)
_cell_angle_beta                 98.4568(6)
_cell_angle_gamma                114.4940(7)
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_cell_length_a                   11.2001(2)
_cell_length_b                   12.4244(2)
_cell_length_c                   18.0337(3)
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_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      68.62
_cell_measurement_theta_min      2.59
_cell_volume                     2163.42(7)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0307
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.635
_diffrn_reflns_theta_min         2.586
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.8993
_exptl_absorpt_correction_T_min  0.8071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       Plate
_exptl_crystal_F_000             860
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7646
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.9681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6661
_reflns_number_total             7646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00743_si_002.cif
_cod_data_source_block           TJS17FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2163.41(6)
_cod_database_code               4087935
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              60560
_shelx_hkl_checksum              82667