Osmium(II) complexes of 2-[(arylamido)phenylazo]pyridines. New examples of deamination reactions—X-ray structure and redox propertiesElectronic supplementary information (ESI) available: partial energy level diagrams and molecular orbitals of 1a, 2a and 4a, UV-vis spectra of 4 complexes and cyclic voltammograms of 1b, 2b and 4b. See http://www.rsc.org/suppdata/nj/b1/b108507g/
Das, Chayan; Peng, Shie-Ming; Lee, Gene-Hsiang; Goswami, Sreebrata; New Journal of Chemistry 26 (2002) 222–; doi:10.1039/b108507g

data_7050719
_publ_section_title
;
 Osmium(II) complexes of 2-[(arylamido)phenylazo]pyridines. New
 examples of deamination reactions---X-ray structure and redox
 propertiesElectronic supplementary information (ESI) available:
 partial energy level diagrams and molecular orbitals of 1a, 2a and 4a,
 UV-vis spectra of 4 complexes and cyclic voltammograms of 1b, 2b and
 4b. See http://www.rsc.org/suppdata/nj/b1/b108507g/
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              222
_journal_paper_doi               10.1039/b108507g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C28 H23 Br2 N7 Os'
_chemical_formula_weight         807.55
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   38.4934(7)
_cell_length_b                   38.4934(7)
_cell_length_c                   9.7379(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(1)
_cell_volume                     12495.9(4)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measurement_device       'Siemens SMART 1K CCD'
_diffrn_measurement_method       '\w 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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24176
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.501
_exptl_absorpt_correction_T_max  0.4929
_exptl_absorpt_correction_T_min  0.1520
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6948
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.000176(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.150
_refine_ls_goodness_of_fit_obs   1.035
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_obs          0.0285
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0726
_refine_ls_wR_factor_obs         0.0611
_reflns_number_observed          5588
_reflns_number_total             6362
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b108507g.txt
_cod_data_source_block           ic7582
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7050719