Di-μ-sulfido-bis{[<i>rac</i>-1,2-bis(η^5^-4,5,6,7-tetrahydroinden-1-yl)ethane]zirconium(IV)} toluene monosolvate
Haehnel, Martin; Altenburger, Kai; Spannenberg, Anke; Arndt, Perdita; Rosenthal, Uwe; Acta Crystallographica Section E 68 (2012) m1425–; doi:10.1107/S1600536812044121

data_2236540
_publ_section_title
;
 Di-\m-sulfido-bis{[<i>rac</i>-1,2-bis(\h^5^-4,5,6,7-tetrahydroinden-1-yl)ethane]zirconium(IV)}
 toluene monosolvate
;
_journal_coeditor_code           PK2450
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1425
_journal_paper_doi               10.1107/S1600536812044121
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zr2 (C20 H24)2 S2], C7 H8'
_chemical_formula_moiety         'C40 H48 S2 Zr2, C7 H8'
_chemical_formula_sum            'C47 H56 S2 Zr2'
_chemical_formula_weight         867.48
_chemical_name_systematic
;
Di-\m-sulfido-bis{[<i>rac</i>-1,2-bis(\h^5^-4,5,6,7-tetrahydroinden-1-
yl)ethane]zirconium(IV)} toluene monosolvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                 105.092(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6436(3)
_cell_length_b                   20.9735(4)
_cell_length_c                   14.8855(3)
_cell_measurement_reflns_used    15221
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      1.67
_cell_volume                     3811.20(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65438
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9109
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0450P)^2^+1.0943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                7869
_reflns_number_total             9109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2450.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236540
_cod_database_fobs_code          2236540