Carbon disulfide binding at dinuclear and mononuclear nickel complexes ligated by a redox-active ligand: iminopyridine serving as an accumulator of redox equivalents for the activation of heteroallenes
Amarnath Bheemaraju; Jeffrey Beattie; Richard Lord; Philip Martin; Stanislav Groysman; Chem.Commun. 48 (2012) 9595–; doi:10.1039/c2cc34307j

data_7108342
_publ_section_title
;
 Carbon disulfide binding at dinuclear and mononuclear nickel complexes
 ligated by a redox-active ligand: iminopyridine serving as an accumulator
 of redox equivalents for the activation of heteroallenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              9595
_journal_paper_doi               10.1039/c2cc34307j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C21 H24 N2 Ni'
_chemical_formula_sum            'C21 H24 N2 Ni'
_chemical_formula_weight         363.13
_chemical_melting_point          ?
_chemical_name_common            NiL2(COD)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.423(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.286(3)
_cell_length_b                   7.3278(6)
_cell_length_c                   21.348(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3410.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45269
_diffrn_reflns_theta_full        33.73
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.7635
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         6713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0379P)^2^+2.9598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                5946
_reflns_number_total             6713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34307j.txt
_cod_data_source_block           sg14full
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3411.0(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108342