S,C- and S,S-coupling via dithiolate transfer reactions from tin to nickel complexes
Cerrada, Elena; Moreno, Ana; Laguna, Mariano; Dalton Transactions  (2009) 6825–6835; doi:10.1039/b902569c

data_7001889
_publ_section_title
;
 S,C- and S,S-coupling via dithiolate transfer reactions from tin to
 nickel complexes
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6825
_journal_page_last               6835
_journal_paper_doi               10.1039/b902569c
_journal_year                    2009
_chemical_formula_sum            'C36 H46 S10'
_chemical_formula_weight         799.33
_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                74.124(4)
_cell_angle_beta                 75.996(4)
_cell_angle_gamma                70.253(4)
_cell_formula_units_Z            2
_cell_length_a                   12.147(2)
_cell_length_b                   12.389(3)
_cell_length_c                   15.000(3)
_cell_measurement_reflns_used    1141
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.40
_cell_measurement_theta_min      2.48
_cell_volume                     2015.5(7)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'WinGX v1.10.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.2109
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13552
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   'multi-scan correction'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0080(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    geometrically
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.818
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0750
_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^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                3481
_reflns_number_total             9109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902569c.txt
_cod_data_source_block           compound5
_cod_original_cell_volume        2015.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001889