Synthesis and Coordination Properties of Chelating Dithiophenolate Ligands
Joachim Ballmann; Michael G. G. Fuchs; Sebastian Dechert; Michael John; Franc Meyer; Inorganic Chemistry 48 (2009) 90–99; doi:10.1021/ic801285u

data_4301080
_publ_contact_author_address
; Institut f\"ur Anorganische Chemie
  Georg August Universit\"at G\"ottingen
  Tammannstra\&se 4
  D-37077 G\"ottingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
Synthesis and Coordination Properties of Chelating Dithiophenolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              90
_journal_page_last               99
_journal_paper_doi               10.1021/ic801285u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C60 H56 Cl8 N4 S4 Zn2, 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H60 Cl12 N4 S4 Zn2'
_chemical_formula_weight         1545.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.274(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.7471(6)
_cell_length_b                   11.0026(2)
_cell_length_c                   18.2732(7)
_cell_measurement_reflns_used    39436
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.03
_cell_volume                     3301.86(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'X-RED (Stoe & Cie, 2002)'
_diffrn_measurement_method       \w
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39436
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_correction_T_min  0.7558
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                5722
_reflns_number_total             7170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801285u_si_003_3.cif
_cod_data_source_block           5a-ab35
_cod_original_cell_volume        3301.86(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301080