Oxygen-Induced Ligand Dehydrogenation of a Planar Bis-μ-Chloronickel(I) Dimer Featuring an NHC Ligand
Benjamin R. Dible; Matthew S. Sigman; Atta M. Arif; Inorganic Chemistry 44 (2005) 3774–3776; doi:10.1021/ic050445u

data_4308943
_publ_contact_author_address
;Department of Chemistry
University of Utah
315 South 1400 East
Salt Lake City, Utah 84112-8500
;
_publ_contact_author_email       sigman@chem.utah.edu
_publ_contact_author_name        'Matthew S. Sigman'
_publ_contact_author_phone       801-585-0774
_publ_section_title
;
Oxygen-Induced Ligand Dehydrogenation of a Planar Bis-\m-Chloronickel(I)
Dimer Featuring an NHC Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3774
_journal_page_last               3776
_journal_paper_doi               10.1021/ic050445u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C33 H58 Cl2 N4 Ni2 O2'
_chemical_formula_weight         731.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.1360(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.2751(3)
_cell_length_b                   17.5959(2)
_cell_length_c                   21.3441(3)
_cell_measurement_reflns_used    15130
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     7594.86(18)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30589
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.8924
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         17345
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+6.2993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                12722
_reflns_number_total             17345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050445usi20050420_115959_1.cif
_cod_data_source_block           mss020
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_database_code               4308943