Ruthenium Nitrosyls Derived from Tetradentate Ligands Containing Carboxamido-N and Phenolato-O Donors: Syntheses, Structures, Photolability, and Time Dependent Density Functional Theory Studies
Nicole L. Fry; Michael J. Rose; David L. Rogow; Crystal Nyitray; Manpreet Kaur; Pradip K. Mascharak; Inorganic Chemistry 49 (2010) 1487–1495; doi:10.1021/ic9017129

data_4314763
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
University of California, Santa Cruz,
1156 High Street,
Santa Cruz, CA 95064
USA
;
_publ_contact_author_email       pradip@chemsitry.ucsc.edu
_publ_contact_author_fax         '+1 831 459 2935'
_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_phone       '+1 831 459 4251'
_publ_section_title
;
 Ruthenium Nitrosyls Derived from Tetradentate Ligands Containing
 Carboxamido-N and Phenolato-O Donors: Syntheses, Structures,
 Photolability, and Time Dependent Density Functional Theory Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1487
_journal_page_last               1495
_journal_paper_doi               10.1021/ic9017129
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C47 H40 N5 O5 P Ru'
_chemical_formula_weight         886.89
_chemical_name_common            (PPh4)[(hypyb)Ru(NO)(OEt)].MeCN
_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
_cell_angle_alpha                86.677(2)
_cell_angle_beta                 73.852(2)
_cell_angle_gamma                86.616(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9537(14)
_cell_length_b                   12.5967(17)
_cell_length_c                   17.043(2)
_cell_measurement_reflns_used    7089
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      51.925
_cell_measurement_theta_min      4.981
_cell_volume                     2047.1(5)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20361
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.9521
_exptl_absorpt_correction_T_min  0.8338
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.840
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         8284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+2.0717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                7140
_reflns_number_total             8284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9017129_si_002_3.cif
_cod_data_source_block           nf001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314763