Orthometalation of Dibenzo[1,2]quinoxaline with Ruthenium(II/III), Osmium(II/III/IV), and Rhodium(III) Ions and Orthometalated [RuNO](6/7) Derivatives.
Maity, Suvendu; Kundu, Suman; Saha Roy, Amit; Weyhermüller, Thomas; Ghosh, Prasanta; Inorganic chemistry 54 (2015) 1384–1394; doi:10.1021/ic502320m

data_4342226
_publ_section_title
;
 Orthometalation of Dibenzo[1,2]quinoxaline with Ruthenium(II/III),
 Osmium(II/III/IV), and Rhodium(III) Ions and Orthometalated [RuNO](6/7)
 Derivatives.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1384
_journal_page_last               1394
_journal_paper_doi               10.1021/ic502320m
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C52 H39 Br2 N2 Os P2'
_chemical_formula_weight         1103.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 96.556(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.199(3)
_cell_length_b                   30.062(8)
_cell_length_c                   13.339(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4860(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.653
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_Laue_measured_fraction_full 0.653
_diffrn_reflns_Laue_measured_fraction_max 0.986
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16272
_diffrn_reflns_point_group_measured_fraction_full 0.653
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         21.845
_diffrn_reflns_theta_min         1.355
_exptl_absorpt_coefficient_mu    4.369
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.122
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         5746
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1327P)^2^+61.9455P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4345
_reflns_number_total             5746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502320m_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4342224--4342227.cif.'
_cod_database_code               4342226
_shelxl_version_number           2013-2
_shelx_res_checksum              60110
_shelx_hkl_checksum              68034
_shelx_fab_checksum              59743