Arylamino radical complexes of ruthenium and osmium: dual radical counter in a molecule.
Bera, Sachinath; Maity, Suvendu; Weyhermüller, Thomas; Ghosh, Prasanta; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19428–19440; doi:10.1039/c6dt03728c

data_7041105
_publ_section_title
;
 Arylamino radical complexes of ruthenium and osmium: dual radical counter
 in a molecule.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19428
_journal_page_last               19440
_journal_paper_doi               10.1039/c6dt03728c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C51 H38 Br N O3 Os P2, I5, 0.5(I2)'
_chemical_formula_sum            'C51 H38 Br I6 N O3 Os P2'
_chemical_formula_weight         1806.27
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_audit_update_record
;
2016-07-02 deposited with the CCDC.
2016-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                73.6450(10)
_cell_angle_beta                 80.7900(10)
_cell_angle_gamma                77.2910(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0307(4)
_cell_length_b                   15.1139(5)
_cell_length_c                   15.5317(5)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.90
_cell_volume                     2628.91(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28896
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.792
_diffrn_reflns_theta_min         2.858
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    6.811
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.512
_exptl_transmission_factor_min   0.208
_refine_diff_density_max         2.556
_refine_diff_density_min         -2.346
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10031
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+28.9113P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9278
_reflns_number_total             10031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03728c2.cif
_cod_data_source_block           264RKMOs_TW
_cod_depositor_comments
'Adding full bibliography for 7041105--7041108.cif.'
_cod_database_code               7041105
_shelx_estimated_absorpt_t_min   0.292
_shelx_estimated_absorpt_t_max   0.549
_shelxl_version_number           2013-2
_shelx_res_checksum              6072