The Uncommon Reactivity of Dihapto-Coordinated Nitrile, Ketone, and Alkene Ligands When Bound to a Powerful π-Base
Lis, Jr., Edward C.; Delafuente, David A.; Lin, Yunqing; Mocella, Christopher J.; Todd, Michael A.; Liu, Weijun; Sabat, Michal; Myers, William H.; Harman, W. Dean; Organometallics 25 (2006) 5051–5058; doi:10.1021/om060434o

data_4074140
_publ_section_title
;
 The Uncommon Reactivity of Dihapto-Coordinated Nitrile, Ketone, and
 Alkene Ligands When Bound to a Powerful \p-Base
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5051
_journal_page_last               5058
_journal_paper_doi               10.1021/om060434o
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C15 H23 B F3 N8 O4 P S W'
_chemical_formula_weight         694.10
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.624(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.333(1)
_cell_length_b                   13.0569(7)
_cell_length_c                   19.096(1)
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      32.479
_cell_measurement_theta_min      2.578
_cell_volume                     4947.2(4)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            67686
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    4.880
_exptl_absorpt_correction_T_max  0.801929
_exptl_absorpt_correction_T_min  0.501988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.711
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         17825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                14750
_reflns_number_total             17825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060434osi20060518_120419.cif
_cod_data_source_block           c15h23bn8o4f3psw
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4947.1(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4074140