Binuclear complexes of Ni(i) from 4-terphenyldithiophenol.
Koch, Felix; Schubert, Hartmut; Sirsch, Peter; Berkefeld, Andreas; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13315–13324; doi:10.1039/c5dt01178g

data_7035607
_publ_section_title
;
 Binuclear complexes of Ni(i) from 4-terphenyldithiophenol.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13315
_journal_page_last               13324
_journal_paper_doi               10.1039/c5dt01178g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C80 H114 Ni2 P2 S2'
_chemical_formula_weight         1319.19
_chemical_name_common            Mes2tBu2Ni2(PCy3)2
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive, Photo-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2015-01-08 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                95.2410(10)
_cell_angle_beta                 91.5290(10)
_cell_angle_gamma                111.5980(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1421(4)
_cell_length_b                   12.9165(5)
_cell_length_c                   26.8959(10)
_cell_measurement_reflns_used    110
_cell_measurement_temperature    130.(2)
_cell_measurement_theta_max      25.6203
_cell_measurement_theta_min      4.8830
_cell_volume                     3576.3(2)
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51911
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         0.76
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'translucent pale yellow'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.429
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.699
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         17549
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+2.4128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                14125
_reflns_number_total             17549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01178g2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7035604--7035608.cif.'
_cod_database_code               7035607