An Efficient Method for the Preparation of Oxo Molybdenum Salalen Complexes and Their Unusual Use as Hydrosilylation Catalysts
Jeanette E. Ziegler; Guodong Du; Philip E. Fanwick; Mahdi M. Abu-Omar; Inorganic Chemistry 48 (2009) 11290–11296; doi:10.1021/ic901794h

data_4303762
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     560 Oval Dr.
     W. Lafayette
     IN 47907-2084
     USA
;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
An Efficient Method for the Preparation of Oxo Molybdenum Salalen Complexes
and Their Unusual Use as Hydrosilylation Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11290
_journal_page_last               11296
_journal_paper_doi               10.1021/ic901794h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C32 H47 Mo1 N2 O4,0.465(C1 H2 Cl2)'
_chemical_formula_sum            'C32.47 H47.93 Cl0.93 Mo N2 O4'
_chemical_formula_weight         659.18
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
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_cell_angle_beta                 88.824(7)
_cell_angle_gamma                72.504(11)
_cell_formula_units_Z            4
_cell_length_a                   14.569(3)
_cell_length_b                   15.011(6)
_cell_length_c                   18.323(5)
_cell_measurement_reflns_used    44292
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3642(2)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
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_diffrn_measured_fraction_theta_max 0.7857
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44292
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.9079
_exptl_absorpt_correction_type   multi-scan_(Otwinowski_&_Minor,_1997)
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
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_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.144
_refine_ls_wR_factor_ref         0.156
_reflns_number_gt                8629
_reflns_number_total             12726
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ic901794h_si_002_2.cif
_cod_data_source_block           D1049_MoO2Salalen-tBu2-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3642.3(19)
_cod_original_formula_sum        'C32.47 H47.93 Cl0.93 Mo1 N2 O4'
_cod_database_code               4303762