Substituent-Induced Reactivity in Quinonoid-Bridged Dinuclear Complexes: Comparison between the Ruthenium and Osmium Systems
Sommer, Michael G.; Schweinfurth, David; Weisser, Fritz; Hohloch, Stephan; Sarkar, Biprajit; Organometallics 32 (2013) 2069–; doi:10.1021/om300939x

data_4080177
_publ_section_title
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 Substituent-Induced Reactivity in Quinonoid-Bridged Dinuclear Complexes:
 Comparison between the Ruthenium and Osmium Systems
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2069
_journal_paper_doi               10.1021/om300939x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C99.6 H97 B2 N8 O2 Os2 S2'
_chemical_formula_sum            'C100 H97 B2 N8 O2 Os2 S2'
_chemical_formula_weight         1909.00
_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                112.893(5)
_cell_angle_beta                 93.633(5)
_cell_angle_gamma                96.203(5)
_cell_formula_units_Z            1
_cell_length_a                   11.6977(11)
_cell_length_b                   13.3739(13)
_cell_length_c                   15.0525(14)
_cell_measurement_reflns_used    12626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2
_cell_volume                     2142.4(4)
_computing_cell_refinement       'Bruker Kappa Apex II suite, 2008'
_computing_data_collection       'Bruker Kappa Apex II suite, 2008'
_computing_data_reduction        'Bruker Kappa Apex II suite, 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Kappa Apex II duo'
_diffrn_measurement_method       'omega psi scan'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            79913
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.067
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             963
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.45
_refine_diff_density_max         11.384
_refine_diff_density_min         -5.714
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         12626
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+31.6721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                10986
_reflns_number_total             12626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300939x_si_001.cif
_cod_data_source_block           c:\x-step\sar72a
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080177