Synthesis, Characterization, and Reactivity of Alkyldisulfanido Zinc Complexes
Erwan Galardon; Alain Tomas; Mohamed Selkti; Pascal Roussel; Isabelle Artaud; Inorganic Chemistry 48 (2009) 5921–5927; doi:10.1021/ic900238v

data_4302471
_publ_section_title
;
Synthesis, Characterization, and Reactivity of Alkyldisulfanido Zinc
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5921
_journal_page_last               5927
_journal_paper_doi               10.1021/ic900238v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C49 H43 B N6 S2 Zn'
_chemical_formula_weight         856.19
_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                98.18(2)
_cell_angle_beta                 111.25(2)
_cell_angle_gamma                97.77(2)
_cell_formula_units_Z            2
_cell_length_a                   11.977(1)
_cell_length_b                   12.926(1)
_cell_length_c                   14.842(1)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.23
_cell_measurement_theta_min      2.51
_cell_volume                     2075.8(5)
_computing_cell_refinement       'SAINT  (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    ORTEP(III)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker Smart'
_diffrn_measurement_device_type  area
_diffrn_measurement_method       '\f scans, and \w 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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83486
_diffrn_reflns_theta_full        33.28
_diffrn_reflns_theta_max         33.28
_diffrn_reflns_theta_min         1.50
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1, Siemmens, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         15830
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.2706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                13754
_reflns_number_total             15830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900238v_si_002_3.cif
_cod_data_source_block           erw
_cod_original_cell_volume        2075.8(3)
_cod_database_code               4302471