Dye-Tethered Ruthenium Nitrosyls Containing Planar Dicarboxamide Tetradentate N4 Ligands: Effects of In-Plane Ligand Twist on NO Photolability
Nicole L. Fry; Brandon J. Heilman; Pradip K. Mascharak; Inorganic Chemistry 50 (2011) 317–324; doi:10.1021/ic1019873

data_4324157
_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
;
 Dye-Tethered Ruthenium Nitrosyls Containing Planar Dicarboxamide
 Tetradentate N4 Ligands: Effects of In-Plane Ligand Twist on NO
 Photolability
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              317
_journal_page_last               324
_journal_paper_doi               10.1021/ic1019873
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C36 H29 Cl6 N6 O8.5 Ru'
_chemical_formula_weight         995.42
_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                74.0320(10)
_cell_angle_beta                 77.7320(10)
_cell_angle_gamma                85.4830(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1266(11)
_cell_length_b                   12.1021(12)
_cell_length_c                   15.7732(16)
_cell_measurement_reflns_used    5341
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      51.485
_cell_measurement_theta_min      4.906
_cell_volume                     1994.9(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16903
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0460P)^2^+4.9427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                5471
_reflns_number_total             6521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019873_si_002_2.cif
_cod_data_source_block           xsc1024
_cod_database_code               4324157