Lewis Base Adducts Derived from Transfer Hydrogenation Catalysts: Scope and Selectivity
Heiden, Zachariah M.; Gorecki, Bradford J.; Rauchfuss, Thomas B.; Organometallics 27 (2008) 1542–; doi:10.1021/om700996m

data_4070763
_publ_contact_author
; 
Zachariah M. Heiden 
University of Illinois 
School of Chemical Sciences, Box 80-6 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 

Thomas B. Rauchfuss 
University of Illinois 
School of Chemical Sciences 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 

Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_section_title
;
 Lewis Base Adducts Derived from Transfer Hydrogenation Catalysts: Scope
 and Selectivity
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1542
_journal_paper_doi               10.1021/om700996m
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C49 H51 Ir N2 O2 P S, B F4'
_chemical_formula_sum            'C49 H51 B F4 Ir N2 O2 P S'
_chemical_formula_weight         1041.96
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2006-09-11   text and data added, zmh 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.217(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.864(3)
_cell_length_b                   14.3073(13)
_cell_length_c                   19.1093(16)
_cell_measurement_reflns_used    5886
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.38
_cell_volume                     10051.4(15)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'APEX2 V1.0-27 (Bruker, 2004)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2001)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ga41lasC2c5
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1755
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21519
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.782
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.2880
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             4192
_exptl_crystal_id                ga41lasC2c5
_exptl_crystal_preparation
; 
The data crystal was mounted using epoxy to a 0.3 mm cryo-loop 
(Hampton Research) with the (-3 -2 1) scattering planes roughly 
normal to the spindle axis. 
;
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.235
_refine_diff_density_min         -4.164
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         20714
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1997
_refine_ls_R_factor_gt           0.1268
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1390P)^2^+864.4658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3314
_refine_ls_wR_factor_ref         0.3654
_reflns_number_gt                11582
_reflns_number_total             20714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700996m-file003.cif
_cod_data_source_block           ga41lasc2c5
_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_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4070763