Carbon‒Hydrogen Bond Stannylation and Alkylation Catalyzed by Nitrogen-Donor-Supported Nickel Complexes: Intermediates with Ni‒Sn Bonds and Catalytic Carbostannylation of Ethylene with Organostannanes
Doster, Meghan E.; Johnson, Samuel A.; Organometallics 32 (2013) 4174–; doi:10.1021/om4003889

data_4081042
_publ_section_title
;
 Carbon--Hydrogen Bond Stannylation and Alkylation Catalyzed by
 Nitrogen-Donor-Supported Nickel Complexes: Intermediates with Ni--Sn
 Bonds and Catalytic Carbostannylation of Ethylene with Organostannanes
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4174
_journal_paper_doi               10.1021/om4003889
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C49 H50 N2 Ni Sn2'
_chemical_formula_sum            'C49 H50 N2 Ni Sn2'
_chemical_formula_weight         963
_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_date             2012-12-04T16:12:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 127.212(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2880(17)
_cell_length_b                   23.051(3)
_cell_length_c                   19.0364(19)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.22
_cell_volume                     4294.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49371
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.468
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+1.3293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                8531
_reflns_number_total             10158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4003889_si_001.cif
_cod_data_source_block           new
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4294.2(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4081042