Syntheses and properties of phosphine-substituted ruthenium(ii) polypyridine complexes with nitrogen oxides.
Nakamura, Go; Kondo, Mio; Crisalli, Meredith; Lee, Sze Koon; Shibata, Akane; Ford, Peter C.; Masaoka, Shigeyuki; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17189–17200; doi:10.1039/c5dt02994e

data_7036333
_publ_section_title
;
 Syntheses and properties of phosphine-substituted ruthenium(ii)
 polypyridine complexes with nitrogen oxides.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17189
_journal_page_last               17200
_journal_paper_doi               10.1039/c5dt02994e
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H27 N5 O2 P Ru C24 H20 B C H1.5 N0.5'
_chemical_formula_sum            'C61 H48.5 B N5.5 O2 P Ru'
_chemical_formula_weight         1033.4
_chemical_name_common            cis-NO2'
_chemical_name_systematic
;
cis-NO2'
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-08-24T17:17:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                77.0060(10)
_cell_angle_beta                 78.9530(10)
_cell_angle_gamma                74.9360(10)
_cell_formula_units_Z            4
_cell_length_a                   10.2764(2)
_cell_length_b                   21.2343(4)
_cell_length_c                   24.3802(4)
_cell_measurement_reflns_used    43118
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.455
_cell_measurement_theta_min      2.995
_cell_measurement_wavelength     0.71073
_cell_volume                     4955.30(16)
_computing_cell_refinement       'RAPID AUTO (Rigaku)'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO (Rigaku)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'curved image-plate'
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_type       fs_process
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49131
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         2.996
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.4
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1955)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1289
_refine_ls_number_reflns         22500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+5.4606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                19876
_reflns_number_total             22500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02994e2.cif
_cod_data_source_block           cis-NO2'
_cod_depositor_comments
'Adding full bibliography for 7036332--7036334.cif.'
_cod_original_formula_sum        'C61 H48.50 B N5.50 O2 P Ru'
_cod_database_code               7036333