StrainedansaHalf-Sandwich Complexes of Ruthenium and Osmium and a Non-Iron Metallopolymer by Ring-Opening Polymerization
Braunschweig, Holger; Dellermann, Theresa; Dewhurst, Rian D.; Mies, Jan; Radacki, Krzysztof; Stellwag-Konertz, Sascha; Vargas, Alfredo; Organometallics 33 (2014) 1536–; doi:10.1021/om500111r

data_4082850
_publ_section_title
;
 StrainedansaHalf-Sandwich Complexes of Ruthenium and Osmium and a
 Non-Iron Metallopolymer by Ring-Opening Polymerization
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1536
_journal_paper_doi               10.1021/om500111r
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C23 H40 O2 Os Sn2'
_chemical_formula_sum            'C23 H40 O2 Os Sn2'
_chemical_formula_weight         776.13
_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                105.343(2)
_cell_angle_beta                 90.936(3)
_cell_angle_gamma                101.211(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9730(7)
_cell_length_b                   9.5189(7)
_cell_length_c                   16.3683(12)
_cell_measurement_reflns_used    3429
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.57
_cell_volume                     1319.11(17)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18420
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    6.698
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0195P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                4828
_reflns_number_total             5637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500111r_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4082850.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082850