Substitution Reactions of aμ3-η1:η2:η1-C60Triosmium Cluster Complex and Formation of a Novelμ3-η1:η1:η2-C60Bonding Mode
Song, Hyunjoon; Choi, Jae Ik; Lee, Kwangyeol; Choi, Moon-Gun; Park, Joon T.; Organometallics 21 (2002) 5221–; doi:10.1021/om0205703

data_4077085
_publ_section_title
;
 Substitution Reactions of a\m3-\h1:\h2:\h1-C60Triosmium Cluster Complex
 and Formation of a Novel\m3-\h1:\h1:\h2-C60Bonding Mode
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5221
_journal_paper_doi               10.1021/om0205703
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety
Os3(CO)7(CNCH2Ph)(mu3-CNCH2Ph)(mu-H)2(mu3-eta1:eta2:eta1-C60)
_chemical_formula_sum            'C83 H14 N2 O7 Os3'
_chemical_formula_weight         1721.56
_chemical_name_systematic
; 
 Os3(CO)7(CNCH2Ph)(mu3-CNCH2Ph)(mu-H)2(mu3-eta1:eta2:eta1-C60) (2) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.600(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.096(13)
_cell_length_b                   23.457(15)
_cell_length_c                   12.359(8)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      1.35
_cell_volume                     5686(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Simens SMART diffractometer/CCD area detector'
_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  0.1230
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34151
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    6.756
_exptl_crystal_colour            'Brownish Black'
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3240
_exptl_crystal_size_mid          '0.66x0.42x0.08 mm3'
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         7915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0946P)^2^+16.7250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                6464
_reflns_number_total             7915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0205703.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5685(6)
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               4077085