Dehydrocoupling of Organosilanes with a Dinuclear Nickel Hydride Catalyst and Isolation of a Nickel Silyl Complex
Smith, Erin E.; Du, Guodong; Fanwick, Phillip E.; Abu-Omar, Mahdi M.; Organometallics 29 (2010) 6527–; doi:10.1021/om100887v

data_4067188
_publ_section_title
;
 Dehydrocoupling of Organosilanes with a Dinuclear Nickel Hydride Catalyst
 and Isolation of a Nickel Silyl Complex
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6527
_journal_paper_doi               10.1021/om100887v
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C20 H37 Cl1 Ni1 P2'
_chemical_formula_sum            'C20 H37 Cl Ni P2'
_chemical_formula_weight         433.63
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9009(3)
_cell_length_b                   14.0408(3)
_cell_length_c                   19.9763(4)
_cell_measurement_reflns_used    37805
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     4459.94(16)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  'SHELX97(Sheldrick, 1997) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution
;
 PATTY (DIRDIF99, Beurskins, 1999)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9961
_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
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37805
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.6530
_exptl_absorpt_correction_T_min  0.5821
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                3711
_reflns_number_total             5113
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            om100887v_si_003.cif
_cod_data_source_block           ES2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C20 H37 Cl1 Ni1 P2'
_cod_database_code               4067188
_exptl_absorpt_correction_details 'SCALEPACK (Otwinowski & Minor, 1997)'