Complexes of late transition metals containing the mixed donor ligands 2,6-(RSCH2)2C5H3N (R = Ph, Me): Crystal structures of [{Cu(2,6-(PhSCH2)2C5H3N)(µ-X)}2] (X = Cl, Br) and [Ni(2,6-(PhSCH2)2C5H3N)Br2]
Ball, Rachel J.; Genge, Anthony R. J.; Radford, Alison L.; Skelton, Brian W.; Tolhurst, Vicki-Anne; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2001) 2807–; doi:10.1039/b104332n

data_7010829
_publ_section_title
;
 Complexes of late transition metals containing the mixed donor ligands
 2,6-(RSCH2)2C5H3N (R = Ph, Me): Crystal structures of
 [{Cu(2,6-(PhSCH2)2C5H3N)(&#x00B5;-X)}2] (X = Cl, Br) and
 [Ni(2,6-(PhSCH2)2C5H3N)Br2]
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2807
_journal_paper_doi               10.1039/b104332n
_journal_year                    2001
_chemical_formula_sum            'C38 H34 Cl2 Cu2 N2 S4'
_chemical_formula_weight         844.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             01-03-28
_audit_creation_method           Xtal3.6
_cell_angle_alpha                105.9810(10)
_cell_angle_beta                 105.0080(10)
_cell_angle_gamma                95.9130(10)
_cell_formula_units_Z            1
_cell_length_a                   7.8258(5)
_cell_length_b                   9.7175(6)
_cell_length_c                   12.9919(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.4
_cell_volume                     901.11(10)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .048
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18631
_diffrn_reflns_theta_max         37.72
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            pale_green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .13
_refine_diff_density_max         .746
_refine_diff_density_min         -.608
_refine_ls_goodness_of_fit_all   .959
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     285
_refine_ls_number_reflns         7335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .043
_refine_ls_R_factor_gt           .03
_refine_ls_shift/su_max          .014
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .038
_refine_ls_wR_factor_ref         .035
_reflns_d_resolution_high        .581
_reflns_d_resolution_low         11.884
_reflns_Friedel_coverage         0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              21
_reflns_limit_l_min              -22
_reflns_number_gt                7335
_reflns_number_total             9279
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b104332n.txt
_cod_data_source_block           vt34ar
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7010829