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_7041107
_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_compound_source        'dichloromethane, hexane'
_chemical_formula_moiety         'C51 H38 Cl N O3 P2 Ru'
_chemical_formula_sum            'C51 H38 Cl N O3 P2 Ru'
_chemical_formula_weight         911.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_code                FNG-PG-511-06
_audit_creation_date             2014-01-20
_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                90
_cell_angle_beta                 98.548(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.475(2)
_cell_length_b                   17.056(2)
_cell_length_c                   25.674(4)
_cell_measurement_reflns_used    102431
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.9999
_cell_measurement_theta_min      2.6862
_cell_volume                     4103.0(12)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            95037
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.999
_diffrn_reflns_theta_min         2.687
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.95519
_exptl_absorpt_correction_T_min  0.92314
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         18036
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+3.1303P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16336
_reflns_number_total             18036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03728c2.cif
_cod_data_source_block           8619
_cod_depositor_comments
'Adding full bibliography for 7041105--7041108.cif.'
_cod_database_code               7041107
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.950
_shelxl_version_number           2013-2