Transition metal complexes of axially chiral tetrathioether bay-substituted perylene bisimide dyes
Mei-Jin Lin; Marcus Schulze; Krzysztof Radacki; Frank Wurthner; Chem.Commun. 49 (2013) 9107–; doi:10.1039/c3cc45351k

data_7109820
_publ_section_title
;
 Transition metal complexes of axially chiral tetrathioether
 bay-substituted perylene bisimide dyes
;
_journal_name_full               Chem.Commun.
_journal_page_first              9107
_journal_paper_doi               10.1039/c3cc45351k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C52 H62 Cl4 N2 O4 Pd2 S4, 6(C H2 Cl2)'
_chemical_formula_sum            'C58 H74 Cl16 N2 O4 Pd2 S4'
_chemical_formula_weight         1771.43
_chemical_name_common
;
?
;
_chemical_name_systematic
;
?
;
_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                103.264(3)
_cell_angle_beta                 94.378(3)
_cell_angle_gamma                100.247(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7870(9)
_cell_length_b                   13.7386(10)
_cell_length_c                   21.6400(15)
_cell_measurement_reflns_used    145
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      3.26
_cell_volume                     3613.8(4)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14122
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.746070
_exptl_absorpt_correction_T_min  0.662415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TwinAbs 2008/3 (Bruker 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         14122
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+2.3549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                12388
_reflns_number_total             14122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45351k.txt
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109820