Site-specific orthometallation via C‒H bond activation and syntheses of ruthenium (III) organometallics: Studies on nitric oxide (NO) reactivity and photorelease of coordinated NO
Ghosh, Kaushik; Kumar, Rajan; Kumar, Sushil; Bala, Manju; Ratnam, Anand; Singh, Udai P.; RSC Adv.  (2016) –; doi:10.1039/C6RA17223G

data_7225971
_publ_section_title
;
 Site-specific orthometallation via C--H bond activation and syntheses of
 ruthenium (III) organometallics: Studies on nitric oxide (NO) reactivity
 and photorelease of coordinated NO
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA17223G
_journal_year                    2016
_chemical_formula_moiety         'C52 H38 N5 O6 P2 Ru, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C53 H40 Cl3 N5 O10 P2 Ru'
_chemical_formula_weight         1176.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-30 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                81.340(2)
_cell_angle_beta                 86.300(2)
_cell_angle_gamma                64.743(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0096(5)
_cell_length_b                   12.6429(5)
_cell_length_c                   19.2406(8)
_cell_measurement_reflns_used    111
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.07
_cell_volume                     2612.02(19)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86016
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         13031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.8858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                11073
_reflns_number_total             13031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra17223g2.cif
_cod_data_source_block           ups1809kgrkr_11no_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               7225971