[Mn(bpb)(DMAP)(NO)], an {Mn‒NO}^6^ nitrosyl with <i>Z</i>' = 8
Olmstead, Marilyn M.; Eroy-Reveles, A. Alegra; Mascharak, Pradip K.; Acta Crystallographica Section E 67 (2011) m1451–m1452; doi:10.1107/S1600536811038669

data_2232095
_publ_section_title
;
 [Mn(bpb)(DMAP)(NO)], an {Mn--NO}^6^ nitrosyl with <i>Z</i>' = 8
;
_journal_coeditor_code           WM2529
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1451
_journal_page_last               m1452
_journal_paper_doi               10.1107/S1600536811038669
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn (C18 H12 N4 O2) (C7 H10 N2) (N O)]8, 7C2 H6 O, 3.5H2 O'
_chemical_formula_moiety         '8(C25 H22 Mn N7 O3), 7(C2 H6 O), 3.5(H2 O)'
_chemical_formula_sum            'C26.75 H28.12 Mn N7 O4.31'
_chemical_formula_weight         571.63
_chemical_name_common
;
(<i>N</i>,<i>N</i>'-<i>o</i>-Phenylenebis(pyridine-2-carboxamidato))
(dimethylaminopyridine) (nitrosyl)manganese(II) heptakis ethanol solvate
hydrate
;
_chemical_name_systematic
;
octakis{[4-(dimethylamino)pyridine](nitrosyl)[<i>N</i>,<i>N</i>'-(<i>o</i>-
phenylene)bis(pyridine-2-carboxamidato)]manganese(II)} ethanol heptasolvate
3.5-hydrate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 101.190(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.943(3)
_cell_length_b                   14.4343(18)
_cell_length_c                   29.688(4)
_cell_measurement_reflns_used    3191
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      2.18
_cell_volume                     10486(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 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  0.164
_diffrn_reflns_av_sigmaI/netI    0.5105
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            158363
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>TWINABS</i>; Sheldrick, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4754
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.637
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         19177
_refine_ls_number_restraints     3166
_refine_ls_restrained_S_all      0.641
_refine_ls_R_factor_all          0.2135
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                26534
_reflns_number_total             94844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2529.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2232095
_cod_database_fobs_code          2232095