Synthesis, Characterization, and Photophysical Properties of Os(II) Diimine Complexes [Os(N∧N)(CO)2I2] (N∧N = Bipyridine, Phenanthroline, and Pyridyl Benzoxazole)
Chen, Yao-Lun; Lee, Shih-Wen; Chi, Yun; Hwang, Kuo-Chu; Kumar, Sujit Baran; Hu, Ya-Hui; Cheng, Yi-Ming; Chou, Pi-Tai; Peng, Shie-Ming; Lee, Gene-Hsiang; Yeh, Shi-Jay; Chen, Chin-Ti; Inorganic Chemistry 44 (2005) 4287–4294; doi:10.1021/ic050036y

data_4331482
_publ_section_title
;
 Synthesis, Characterization, and Photophysical Properties of Os(II)
 Diimine Complexes [Os(N&#x2227;N)(CO)2I2] (N&#x2227;N = Bipyridine,
 Phenanthroline, and Pyridyl Benzoxazole)
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4287
_journal_page_last               4294
_journal_paper_doi               10.1021/ic050036y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C26 H16 I2 N2 O2 Os'
_chemical_formula_weight         832.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.313(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3613(3)
_cell_length_b                   19.6365(9)
_cell_length_c                   16.9027(7)
_cell_measurement_reflns_used    3789
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.40
_cell_volume                     2439.20(18)
_computing_cell_refinement       'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER, SMART ApexCCD area detector'
_diffrn_measurement_method       '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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24264
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    7.785
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.1896
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.187
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+12.3418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                4845
_reflns_number_total             5603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050036ysup1.cif
_cod_data_source_block           ic9879
_cod_depositor_comments
;
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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4331482