Gold and nickel alkyl substituted bis-thiophenedithiolene complexes: anionic and neutral forms
Andrade, Marta M.; Silva, Rafaela A. L.; Santos, Isabel C.; Lopes, Elsa B.; Rabaça, Sandra; Pereira, Laura C. J.; Coutinho, Joana T.; Telo, João P.; Rovira, Concepció; Almeida, Manuel; Belo, Dulce; Inorganic Chemistry Frontiers 4 (2017) 270–; doi:10.1039/C6QI00447D

data_4349587
_publ_section_title
;
 Gold and nickel alkyl substituted bis-thiophenedithiolene complexes:
 anionic and neutral forms
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              270
_journal_paper_doi               10.1039/C6QI00447D
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C20 H28 Ni S6'
_chemical_formula_sum            'C20 H28 Ni S6'
_chemical_formula_weight         519.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2016-09-21 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.787(2)
_cell_angle_beta                 97.987(2)
_cell_angle_gamma                100.485(2)
_cell_formula_units_Z            1
_cell_length_a                   5.6359(2)
_cell_length_b                   8.3540(4)
_cell_length_c                   12.3983(5)
_cell_measurement_reflns_used    2937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.51
_cell_volume                     560.62(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5873
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0302P)^2^+0.2631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                1830
_reflns_number_total             2107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00447d2.cif
_cod_data_source_block           compound_8
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4349587