Diosmium(III) Compounds Supported by 2-Anilinopyridinate and Novel Alkynyl Derivatives
Yan-Hui Shi; Wei-Zhong Chen; Kevin D. John; Ryan E. Da Re; Joshua L. Cohn; Guo-Lin Xu; Judith L. Eglin; Alfred P. Sattelberger; Curtis R. Hare; Tong Ren; Inorganic Chemistry 44 (2005) 5719–5727; doi:10.1021/ic050496r

data_4309341
_publ_contact_author_address
; Department of Chemistry 
  University of Miami 
  PO BOX 249118 
  Coral Gables, FL 33124-0431 
  USA 
;
_publ_contact_author_email       tren@miami.edu
_publ_contact_author_fax         '(305) 284-1880'
_publ_contact_author_name        'Dr. Ren, Tong'
_publ_contact_author_phone       '(305) 284-6617'
_publ_section_title
;
Diosmium(III) Compounds Supported by 2-Anilinopyridinate and Novel Alkynyl
Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5719
_journal_page_last               5727
_journal_paper_doi               10.1021/ic050496r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C60 H48 N8 O Os2'
_chemical_formula_weight         1277.46
_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                109.901(16)
_cell_angle_beta                 99.449(19)
_cell_angle_gamma                103.367(13)
_cell_formula_units_Z            2
_cell_length_a                   12.302(2)
_cell_length_b                   14.129(2)
_cell_length_c                   18.044(4)
_cell_measurement_reflns_used    4408
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.27
_cell_volume                     2766.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      300(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14608
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    4.633
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.589520
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
  SADABS, Absorption corrections using Bruker CCD based on the method of 
  Bob Blessing.  Acta Cryst. 1995, A51, 33 
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin Plate'
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.303
_refine_diff_density_min         -1.549
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                5613
_reflns_number_total             9646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050496rsi20050403_110503_4.cif
_cod_data_source_block           compd2b
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2766.2(9)
_cod_database_code               4309341