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_4107618
_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 H22 Mn N6 O2, Cl O4, C H4 O'
_chemical_formula_sum            'C25 H26 Cl Mn N6 O7'
_chemical_formula_weight         612.91
_chemical_name_common            '[Mn(PaPy~2~Q)(NO)]ClO~4~ CH~3~OH'
_chemical_name_systematic
; 
(N,N-bis(2-pyridylmethyl)amine-N-ethyl-2-quinoline-2- 
carboxamido)nitrosylmanganese(II) perchlorate methanol solvate

;
_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                63.558(6)
_cell_angle_beta                 77.297(6)
_cell_angle_gamma                81.994(6)
_cell_formula_units_Z            2
_cell_length_a                   7.193(3)
_cell_length_b                   14.147(6)
_cell_length_c                   14.691(6)
_cell_measurement_reflns_used    1873
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3
_cell_volume                     1304.3(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13736
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.8200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0924P)^2^+0.1009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                3444
_reflns_number_total             4714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja710265j-file002.cif
_cod_data_source_block           cb35
_cod_original_cell_volume        1304.4(9)
_cod_database_code               4107618