#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:39:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179417 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/14/4331482.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331482
loop_
_publ_author_name
'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'
_publ_section_title
;
 Synthesis, Characterization, and Photophysical Properties of Os(II)
 Diimine Complexes [Os(N∧N)(CO)2I2] (N∧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/[σ²(Fo²)+(0.0307P)²+12.3418P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Os Os 0.11895(4) 0.784595(16) 0.68580(2) 0.02983(10) Uani 1 1 d .
I1 I 0.36078(9) 0.76459(4) 0.80989(4) 0.05313(19) Uani 1 1 d .
I2 I -0.11767(9) 0.81856(4) 0.56599(4) 0.05244(19) Uani 1 1 d .
O1 O 0.3316(10) 0.6949(4) 0.5819(5) 0.060(2) Uani 1 1 d .
O2 O -0.1301(10) 0.6679(4) 0.7208(4) 0.0560(19) Uani 1 1 d .
N1 N 0.2640(9) 0.8749(3) 0.6641(4) 0.0307(15) Uani 1 1 d .
N2 N -0.0089(9) 0.8583(3) 0.7549(4) 0.0312(15) Uani 1 1 d .
C1 C 0.2525(13) 0.7278(5) 0.6208(6) 0.045(2) Uani 1 1 d .
C2 C -0.0328(12) 0.7112(4) 0.7079(5) 0.0372(19) Uani 1 1 d .
C3 C 0.4054(11) 0.8804(5) 0.6191(5) 0.038(2) Uani 1 1 d .
H3A H 0.4505 0.8413 0.5960 0.045 Uiso 1 1 calc R
C4 C 0.4880(12) 0.9427(5) 0.6054(5) 0.038(2) Uani 1 1 d .
H4A H 0.5849 0.9445 0.5725 0.046 Uiso 1 1 calc R
C5 C 0.4292(11) 1.0010(4) 0.6393(5) 0.0333(18) Uani 1 1 d .
C6 C 0.2826(10) 0.9965(4) 0.6901(5) 0.0287(17) Uani 1 1 d .
C7 C 0.2079(11) 1.0515(4) 0.7324(5) 0.0316(18) Uani 1 1 d .
H7A H 0.2572 1.0947 0.7272 0.038 Uiso 1 1 calc R
C8 C 0.0685(12) 1.0434(4) 0.7800(5) 0.0341(19) Uani 1 1 d .
H8A H 0.0226 1.0812 0.8053 0.041 Uiso 1 1 calc R
C9 C -0.0100(11) 0.9784(4) 0.7922(5) 0.0297(17) Uani 1 1 d .
C10 C -0.1569(11) 0.9651(4) 0.8404(5) 0.0321(18) Uani 1 1 d .
C11 C -0.2245(12) 0.9009(5) 0.8420(6) 0.042(2) Uani 1 1 d .
H11A H -0.3220 0.8915 0.8729 0.051 Uiso 1 1 calc R
C12 C -0.1509(13) 0.8493(5) 0.7986(6) 0.045(2) Uani 1 1 d .
H12A H -0.2033 0.8063 0.8000 0.055 Uiso 1 1 calc R
C13 C 0.2054(11) 0.9320(4) 0.7008(5) 0.0294(17) Uani 1 1 d .
C14 C 0.0579(10) 0.9222(4) 0.7504(5) 0.0272(16) Uani 1 1 d .
C15 C 0.5234(11) 1.0656(4) 0.6207(5) 0.0329(18) Uani 1 1 d .
C16 C 0.7121(12) 1.0662(5) 0.6243(6) 0.043(2) Uani 1 1 d .
H16A H 0.7770 1.0275 0.6403 0.051 Uiso 1 1 calc R
C17 C 0.8031(13) 1.1245(5) 0.6041(6) 0.049(2) Uani 1 1 d .
H17A H 0.9296 1.1246 0.6066 0.059 Uiso 1 1 calc R
C18 C 0.7113(13) 1.1818(5) 0.5805(6) 0.046(2) Uani 1 1 d .
H18A H 0.7743 1.2204 0.5658 0.055 Uiso 1 1 calc R
C19 C 0.5270(14) 1.1819(5) 0.5788(6) 0.046(2) Uani 1 1 d .
H19A H 0.4637 1.2213 0.5639 0.055 Uiso 1 1 calc R
C20 C 0.4315(12) 1.1242(4) 0.5988(5) 0.0345(19) Uani 1 1 d .
H20A H 0.3050 1.1252 0.5974 0.041 Uiso 1 1 calc R
C21 C -0.2372(12) 1.0184(4) 0.8904(5) 0.0345(19) Uani 1 1 d .
C22 C -0.4252(13) 1.0249(5) 0.8892(6) 0.044(2) Uani 1 1 d .
H22A H -0.4985 0.9969 0.8566 0.052 Uiso 1 1 calc R
C23 C -0.5029(15) 1.0723(5) 0.9361(7) 0.056(3) Uani 1 1 d .
H23A H -0.6289 1.0760 0.9350 0.067 Uiso 1 1 calc R
C24 C -0.4005(17) 1.1139(5) 0.9837(7) 0.057(3) Uani 1 1 d .
H24A H -0.4554 1.1465 1.0142 0.069 Uiso 1 1 calc R
C25 C -0.2144(16) 1.1077(5) 0.9869(6) 0.055(3) Uani 1 1 d .
H25A H -0.1432 1.1353 1.0210 0.066 Uiso 1 1 calc R
C26 C -0.1320(13) 1.0604(5) 0.9395(6) 0.045(2) Uani 1 1 d .
H26A H -0.0059 1.0571 0.9409 0.054 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 Os C1 89.8(4)
C2 Os N1 173.2(3)
C1 Os N1 96.3(3)
C2 Os N2 97.3(3)
C1 Os N2 172.8(3)
N1 Os N2 76.5(3)
C2 Os I2 88.4(3)
C1 Os I2 92.6(3)
N1 Os I2 88.45(18)
N2 Os I2 87.52(19)
C2 Os I1 96.2(3)
C1 Os I1 91.4(3)
N1 Os I1 86.55(18)
N2 Os I1 87.98(19)
I2 Os I1 173.93(3)
C3 N1 C13 118.3(7)
C3 N1 Os 125.9(6)
C13 N1 Os 115.8(5)
C12 N2 C14 117.2(7)
C12 N2 Os 127.4(6)
C14 N2 Os 115.4(5)
O1 C1 Os 179.2(9)
O2 C2 Os 177.7(9)
N1 C3 C4 122.0(8)
C5 C4 C3 121.1(8)
C4 C5 C6 118.3(8)
C4 C5 C15 117.7(8)
C6 C5 C15 124.0(8)
C13 C6 C5 117.4(7)
C13 C6 C7 116.7(7)
C5 C6 C7 126.0(8)
C8 C7 C6 122.7(8)
C7 C8 C9 121.5(8)
C10 C9 C14 116.5(7)
C10 C9 C8 125.4(8)
C14 C9 C8 118.0(7)
C11 C10 C9 118.5(8)
C11 C10 C21 118.9(8)
C9 C10 C21 122.6(7)
C10 C11 C12 121.0(8)
N2 C12 C11 123.0(8)
N1 C13 C6 122.8(7)
N1 C13 C14 115.4(7)
C6 C13 C14 121.7(7)
N2 C14 C9 123.7(7)
N2 C14 C13 116.8(7)
C9 C14 C13 119.4(7)
C20 C15 C16 118.7(8)
C20 C15 C5 122.8(8)
C16 C15 C5 118.4(8)
C17 C16 C15 119.7(9)
C18 C17 C16 121.3(9)
C19 C18 C17 119.2(9)
C18 C19 C20 121.0(9)
C15 C20 C19 120.1(8)
C26 C21 C22 118.6(8)
C26 C21 C10 122.4(8)
C22 C21 C10 118.9(8)
C23 C22 C21 120.2(10)
C24 C23 C22 121.3(10)
C23 C24 C25 119.6(10)
C24 C25 C26 120.2(10)
C21 C26 C25 120.0(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Os C2 1.875(9)
Os C1 1.883(11)
Os N1 2.113(7)
Os N2 2.115(7)
Os I2 2.6781(7)
Os I1 2.7002(7)
O1 C1 1.110(11)
O2 C2 1.140(10)
N1 C3 1.329(10)
N1 C13 1.362(10)
N2 C12 1.326(10)
N2 C14 1.351(10)
C3 C4 1.391(12)
C4 C5 1.362(12)
C5 C6 1.420(11)
C5 C15 1.488(12)
C6 C13 1.405(11)
C6 C7 1.423(11)
C7 C8 1.349(11)
C8 C9 1.421(11)
C9 C10 1.415(11)
C9 C14 1.417(11)
C10 C11 1.357(12)
C10 C21 1.490(11)
C11 C12 1.380(12)
C13 C14 1.423(11)
C15 C20 1.376(12)
C15 C16 1.387(11)
C16 C17 1.379(13)
C17 C18 1.360(14)
C18 C19 1.356(13)
C19 C20 1.385(12)
C21 C26 1.376(13)
C21 C22 1.388(12)
C22 C23 1.370(13)
C23 C24 1.345(16)
C24 C25 1.373(15)
C25 C26 1.389(13)
