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_7035608
_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_moiety         'C80 H78 Ni2 P2 S2, 0.5(C6 H14)'
_chemical_formula_sum            'C83 H85 Ni2 P2 S2'
_chemical_formula_weight         1325.98
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Moisture-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_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-16 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                77.6250(10)
_cell_angle_beta                 86.1850(10)
_cell_angle_gamma                86.3060(10)
_cell_formula_units_Z            4
_cell_length_a                   11.9127(3)
_cell_length_b                   21.1860(5)
_cell_length_c                   28.2328(7)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9535
_cell_measurement_theta_min      3.1910
_cell_volume                     6935.3(3)
_computing_cell_refinement       'APEX2 v2011.8-0 (Bruker AXS)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows 2013.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 v2014/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0235
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            275458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         0.985
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2804
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene/ hexanes'
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.419
_exptl_crystal_size_min          0.262
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         30564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+5.1441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26963
_reflns_number_total             30564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01178g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7035604--7035608.cif.'
_cod_database_code               7035608
_shelxl_version_number           2013-4
_shelx_res_checksum              28099
_shelx_fab_checksum              59268