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_7108343
_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         'C14 H12 N2 Ni S2'
_chemical_formula_sum            'C14 H12 N2 Ni S2'
_chemical_formula_weight         331.08
_chemical_melting_point          ?
_chemical_name_common            NiL2(CS2)
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.210(5)
_cell_angle_beta                 98.742(5)
_cell_angle_gamma                96.563(5)
_cell_formula_units_Z            4
_cell_length_a                   8.7358(7)
_cell_length_b                   9.5434(7)
_cell_length_c                   17.0075(14)
_cell_measurement_temperature    100(2)
_cell_volume                     1373.60(19)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20969
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.7272
_exptl_absorpt_correction_T_min  0.6293
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.680
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+10.7716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                4569
_reflns_number_total             5945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34307j.txt
_cod_data_source_block           sg21_0m
_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_sg_symbol_H-M      P-1
_cod_database_code               7108343