Electronic tuning of nitric oxide release from manganese nitrosyl complexes by visible light irradiation: enhancement of nitric oxide release efficiency by the nitro-substituted quinoline ligand.
Hitomi, Yutaka; Iwamoto, Yuji; Kodera, Masahito; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2161–2167; doi:10.1039/c3dt51719e

data_7028830
_publ_section_title
;
 Electronic tuning of nitric oxide release from manganese nitrosyl
 complexes by visible light irradiation: enhancement of nitric oxide
 release efficiency by the nitro-substituted quinoline ligand.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2161
_journal_page_last               2167
_journal_paper_doi               10.1039/c3dt51719e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C24 H22 Mn N6 O3'
_chemical_formula_sum            'C24 H22 Cl Mn N6 O7'
_chemical_formula_weight         596.87
_chemical_name_common            '[[Mn(dpaqOMe)(NO)]ClO4'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                71.050(4)
_cell_angle_beta                 87.566(4)
_cell_angle_gamma                80.591(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6256(5)
_cell_length_b                   11.7224(9)
_cell_length_c                   13.1577(10)
_cell_measurement_reflns_used    8216
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.715
_cell_measurement_theta_min      3.55
_cell_volume                     1241.30(16)
_computing_data_collection       'RIGAKU CrystalClear'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXISIP'
_diffrn_measurement_method       \w
_diffrn_radiation_detector       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16650
_diffrn_reflns_theta_full        49.99
_diffrn_reflns_theta_max         49.99
_diffrn_reflns_theta_min         3.55
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.829
_exptl_absorpt_correction_T_max  0.5933
_exptl_absorpt_correction_T_min  0.2827
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0002(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         2542
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0752
_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^)+(0.1290P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2268
_reflns_number_gt                1715
_reflns_number_total             2542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51719e.txt
_cod_data_source_block           ydkr
_cod_original_cell_volume        1241.30(15)
_cod_database_code               7028830