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_7041106
_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        toluene
_chemical_formula_moiety         'C51 H38.5 Br N O3 Os P2, 1.25(C7 H8)'
_chemical_formula_sum            'C59.75 H48.5 Br N O3 Os P2'
_chemical_formula_weight         1160.54
_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   geom
_audit_block_code                FNG-PG-510-09
_audit_creation_date             2013-08-19
_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                 90.596(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.239(3)
_cell_length_b                   24.074(5)
_cell_length_c                   26.860(6)
_cell_measurement_reflns_used    9330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3850
_cell_measurement_theta_min      2.4271
_cell_volume                     9853(4)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_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  0.0966
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            287604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.131
_diffrn_reflns_theta_min         1.136
_exptl_absorpt_coefficient_mu    3.512
_exptl_absorpt_correction_T_max  0.88415
_exptl_absorpt_correction_T_min  0.55733
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       prism
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         31509
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0178P)^2^+13.3789P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23776
_reflns_number_total             31509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03728c2.cif
_cod_data_source_block           8394
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041105--7041108.cif.
;
_cod_database_code               7041106
_shelx_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.872
_shelxl_version_number           2013-2
_shelx_res_checksum              12177