Syntheses, Structures, and Photochemistry of Manganese Nitrosyls Derived from Designed Schiff Base Ligands: Potential NO Donors That Can Be Activated by Near-Infrared Light
C. Gianna Hoffman-Luca; Aura A. Eroy-Reveles; Jose Alvarenga; Pradip K. Mascharak; Inorganic Chemistry 48 (2009) 9104–9111; doi:10.1021/ic900604j

data_4303220
_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
;
Syntheses, Structures, and Photochemistry of Manganese Nitrosyls Derived
from Designed Schiff Base Ligands: Potential NO Donors That Can Be
Activated by Near-Infrared Light
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9104
_journal_page_last               9111
_journal_paper_doi               10.1021/ic900604j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H23 Mn N6 O, C2 H3 N, 2(Cl O4)'
_chemical_formula_sum            'C26 H23 Cl2 Mn N6 O9'
_chemical_formula_weight         689.34
_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                95.351(2)
_cell_angle_beta                 96.7360(10)
_cell_angle_gamma                99.306(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8171(10)
_cell_length_b                   12.3651(13)
_cell_length_c                   12.5948(13)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.730
_cell_measurement_theta_min      0.973
_cell_volume                     1488.5(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13006
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sheldrick, 2007'
_exptl_crystal_colour            magenta
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                3361
_reflns_number_total             5064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900604j_si_001_2.cif
_cod_data_source_block           xsc08076
_cod_database_code               4303220