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_7028832
_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         'C23 H19 Cl Mn N6 O2'
_chemical_formula_sum            'C23 H19 Cl2 Mn N6 O6'
_chemical_formula_weight         601.28
_chemical_name_common            '[[Mn(dpaqCl)(NO)]ClO4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.9655(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.88120(10)
_cell_length_b                   10.14710(10)
_cell_length_c                   26.2914(5)
_cell_measurement_reflns_used    28543
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.365
_cell_volume                     2366.17(6)
_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      123(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31658
_diffrn_reflns_theta_full        52.49
_diffrn_reflns_theta_max         52.49
_diffrn_reflns_theta_min         3.37
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.104
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_correction_T_min  0.6003
_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    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00001(4)
_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   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0316P)^2^+2.8288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                2303
_reflns_number_total             2634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51719e.txt
_cod_data_source_block           ydkr
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7028832