Reduction of π-Bound Nitriles to π-Bound Imines in a Tungsten(II) Bis(acetylacetonate) Coordination Sphere
Jackson, Andrew B.; Khosla, Chetna; Gaskins, Helen E.; White, Peter S.; Templeton, Joseph L.; Organometallics 27 (2008) 1322–; doi:10.1021/om7009039

data_4070644
_publ_section_title
;
 Reduction of \p-Bound Nitriles to \p-Bound Imines in a Tungsten(II)
 Bis(acetylacetonate) Coordination Sphere
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1322
_journal_paper_doi               10.1021/om7009039
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C19 H22 N O5 W, C F3 O3 S '
_chemical_formula_sum            'C20 H22 F3 N O8 S W'
_chemical_formula_weight         677.29
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.730(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   28.4062(13)
_cell_length_b                   7.6114(3)
_cell_length_c                   22.3725(10)
_cell_measurement_reflns_used    7903
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     4781.1(4)
_computing_cell_refinement       'Bruker-AXS APEX2'
_computing_data_collection       'Bruker-AXS APEX2'
_computing_data_reduction        'Bruker-AXS APEX2/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device       'Bruker-AXS SMART APEX-II'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30525
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    4.99
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.84
_refine_ls_extinction_coef       0.0587(98)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_ref   1.94
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3329
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.044
_refine_ls_wR_factor_ref         0.042
_reflns_number_gt                3332
_reflns_number_total             4229
_reflns_threshold_expression     'Inet > 2.5\s(Inet)'
_cod_data_source_file            om7009039_si1.cif
_cod_data_source_block           c06081
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H22 F3 N O8 S W '
_cod_database_code               4070644