Near-Infrared Light Activated Release of Nitric Oxide from Designed Photoactive Manganese Nitrosyls: Strategy, Design, and Potential as NO Donors
Aura A. Eroy-Reveles; Yvonne Leung; Christine M. Beavers; Marilyn M. Olmstead; Pradip K. Mascharak; Journal of the American Chemical Society 130 (2008) 4447–4458; doi:10.1021/ja710265j

data_4107617
_publ_contact_author_address
;Department of Chemistry & Biochemistry
University of California
1156 High Street
Santa Cruz, CA 95064 
;
_publ_contact_author_email       ' pradip@chemistry.ucsc.edu'
_publ_contact_author_fax         831-459-2935
_publ_contact_author_name        'Pradip K. Mascharak'
_publ_contact_author_phone       831-459-4251
_publ_section_title
;
 Near-Infrared Light Activated Release of Nitric Oxide from Designed
 Photoactive Manganese Nitrosyls: Strategy, Design, and Potential as NO
 Donors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4447
_journal_page_last               4458
_journal_paper_doi               10.1021/ja710265j
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety
;
C24 H23 Mn N5 O2, C2 H3 N, Cl O4
;
_chemical_formula_sum            'C26 H26 Cl Mn N6 O6'
_chemical_formula_weight         608.92
_chemical_name_common            '[Mn(PaPy~2~Q)(OH)]ClO~4~ . CH~3~CN'
_chemical_name_systematic
; 
 hydroxo(N,N-bis(2-pyridylmethyl)amine-N-ethyl-2-quinoline-2- 
carboxamido)manganese(III) perchlorate acetonitrile solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.059(2)
_cell_length_b                   14.320(4)
_cell_length_c                   11.900(4)
_cell_measurement_reflns_used    4807
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.28
_cell_volume                     1322.3(7)
_computing_cell_refinement       'SAINT 7.16 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII '
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17721
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.9048
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6086
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                5490
_reflns_number_total             6086
_reflns_threshold_expression     I>2\sI
_cod_data_source_file            ja710265j-file001.cif
_cod_data_source_block           cb32
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4107617