Reactions of H2Os3(CO)10 with triallylboranes: formation of novel triosmium boron-containing olefin clusters
Kizas, Ol'ga A.; Erdyakov, Sergey Yu.; Antonov, Dmitrii Yu.; Godovikov, Ivan A.; Vorontsov, Evgenii V.; Dolgushin, Fedor M.; Ezernitskaya, Mariam G.; Barakovskaya, Irina G.; New Journal of Chemistry 33 (2009) 1760–; doi:10.1039/b822277k

data_7051684
_publ_section_title
;
 Reactions of H2Os3(CO)10 with triallylboranes: formation of novel
 triosmium boron-containing olefin clusters
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1760
_journal_paper_doi               10.1039/b822277k
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C20 H19 B O10 Os3, 0.25(C5 H12)'
_chemical_formula_sum            'C21.25 H22 B O10 Os3'
_chemical_formula_weight         1018.80
_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                93.9240(10)
_cell_angle_beta                 98.0350(10)
_cell_angle_gamma                102.9230(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6191(5)
_cell_length_b                   14.8240(7)
_cell_length_c                   19.2700(10)
_cell_measurement_reflns_used    8281
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.3
_cell_volume                     2637.7(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29025
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    14.466
_exptl_absorpt_correction_T_max  0.199
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1850
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.832
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         13834
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0219P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                9729
_reflns_number_total             13834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b822277k.txt
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7051684