Formation of Four Conjugated Osmacyclic Species in a One-Pot Reaction
Gong, Lei; Lin, Yumei; Wen, Ting Bin; Zhang, Hong; Zeng, Birong; Xia, Haiping; Organometallics 27 (2008) 2584–; doi:10.1021/om8001558

data_4071411
_publ_section_title
;
 Formation of Four Conjugated Osmacyclic Species in a One-Pot Reaction
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2584
_journal_paper_doi               10.1021/om8001558
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C59 H51 Cl2 O Os P3, 0.75 CH2Cl2, 0.5H2O'
_chemical_formula_sum            'C59.75 H52.5 Cl3.5 O1.5 Os P3'
_chemical_formula_weight         1201.70
_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                98.431(3)
_cell_angle_beta                 95.354(3)
_cell_angle_gamma                113.906(3)
_cell_formula_units_Z            2
_cell_length_a                   12.249(2)
_cell_length_b                   12.959(2)
_cell_length_c                   20.138(3)
_cell_measurement_reflns_used    4517
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      0
_cell_volume                     2849.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20698
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.807349
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1207
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.077
_refine_diff_density_min         -2.829
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9932
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+16.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                9110
_reflns_number_total             9932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8001558-file004.cif
_cod_data_source_block           complex6
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C59.75 H52.50 Cl3.50 O1.50 Os P3'
_cod_database_code               4071411