Photolabile Ruthenium Nitrosyls with Planar Dicarboxamide Tetradentate N4 Ligands: Effects of In-Plane and Axial Ligand Strength on NO Release
Apurba K. Patra; Michael J. Rose; Karen A. Murphy; Marilyn M. Olmstead; Pradip K. Mascharak; Inorganic Chemistry 43 (2004) 4487–4495; doi:10.1021/ic040030t

data_4311233
_publ_section_title
;
 Photolabile Ruthenium Nitrosyls with Planar Dicarboxamide Tetradentate N4
 Ligands: Effects of In-Plane and Axial Ligand Strength on NO Release
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4487
_journal_page_last               4495
_journal_paper_doi               10.1021/ic040030t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C31 H27 Cl N6 O4 Ru'
_chemical_formula_weight         684.11
_chemical_name_common            '[(Me2bqb)Ru(NO)Cl].DMF'
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.395(2)
_cell_angle_beta                 90.090(2)
_cell_angle_gamma                91.813(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4257(7)
_cell_length_b                   12.8471(10)
_cell_length_c                   12.8518(10)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.2
_cell_volume                     1416.43(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      186(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19167
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+1.1924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                7067
_reflns_number_total             8115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic040030t_4.cif
_cod_data_source_block           mn1581
_cod_database_code               4311233