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_4342227
_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_compound_source        'dichloromethane, hexane'
_chemical_formula_moiety         'C52 H39 Cl2 N2 P2 Rh, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H43 Cl6 N2 P2 Rh'
_chemical_formula_weight         1097.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                WGT-PG-504-67
_audit_creation_date             2012-03-07
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.562(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.876(3)
_cell_length_b                   13.325(2)
_cell_length_c                   29.659(3)
_cell_measurement_reflns_used    88821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9999
_cell_measurement_theta_min      2.775
_cell_volume                     4662.7(15)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            79713
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.93854
_exptl_absorpt_correction_T_min  0.91122
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12008
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+9.4485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                9222
_reflns_number_total             12008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502320m_si_002.cif
_cod_data_source_block           5.2CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342224--4342227.cif.
;
_cod_original_cell_volume        4662.7(14)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4342227