Structural Studies of Transition Metal Complexes with 4,5-Bis(2-pyridylmethylsulfanyl)- -4',5'-ethylenedithiotetrathiafulvalene: Probing Their Potential for the Construction of Multifunctional Molecular Assemblies
Shi-Xia Liu; Stefan Dolder; Patrick Franz; Antonia Neels; Helen Stoeckli-Evans; Silvio Decurtins; Inorganic Chemistry 42 (2003) 4801–4803; doi:10.1021/ic034348h

data_4313985
_publ_section_title
;
 Structural Studies of Transition Metal Complexes with
 4,5-Bis(2-pyridylmethylsulfanyl)-
 -4',5'-ethylenedithiotetrathiafulvalene: Probing Their Potential for the
 Construction of Multifunctional Molecular Assemblies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4801
_journal_page_last               4803
_journal_paper_doi               10.1021/ic034348h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C21.5 H19 Br2 Cl3 Co N2 S8'
_chemical_formula_weight         886.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.847(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4723(15)
_cell_length_b                   8.6009(5)
_cell_length_c                   31.359(2)
_cell_measurement_reflns_used    17221
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      1.04
_cell_volume                     6172.4(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.1579
_diffrn_reflns_av_sigmaI/netI    0.1476
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41280
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    3.966
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DIFABS (PLATON99, Spek, 1990)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.00064(14)
_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   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0804
_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^)+(0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                5533
_reflns_number_total             10696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034348hsi20030626_115037.cif
_cod_data_source_block           liu2a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21.50 H19 Br2 Cl3 Co N2 S8'
_cod_database_code               4313985