Volatility and High Thermal Stability in Mid- to Late-First-Row Transition-Metal Diazadienyl Complexes
Knisley, Thomas J.; Saly, Mark J.; Heeg, Mary Jane; Roberts, John L.; Winter, Charles H.; Organometallics 30 (2011) 5010–; doi:10.1021/om200626w

data_4065216
_publ_section_title
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 Volatility and High Thermal Stability in Mid- to Late-First-Row
 Transition-Metal Diazadienyl Complexes
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_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5010
_journal_paper_doi               10.1021/om200626w
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C20 H40 N4 Ni'
_chemical_formula_weight         395.27
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_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1617(7)
_cell_length_b                   13.3739(5)
_cell_length_c                   9.2280(4)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.5
_cell_volume                     2241.41(15)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0489
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_diffrn_reflns_limit_h_max       26
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_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40008
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         33.33
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_correction_T_min  0.7611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1997'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
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_refine_diff_density_max         0.770
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4082
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_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^)+(0.0417P)^2^+0.6079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                3439
_reflns_number_total             4082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200626w_si_002.cif
_cod_data_source_block           xtok
_cod_depositor_comments
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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_values 1715 2011-07-08 13:25:40Z adriana 

 Adding full bibliography for 4065213--4065216.cif.
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_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4065216