Bis[(2-pyridyl)(2-pyridylamino)methanolato]manganese(III) nitrate
Ding, Shuai; Xia, Congjun; Ji, Yufei; Liu, Zhiliang; Ding, Yong; Acta Crystallographica Section E 67 (2011) m622–m623; doi:10.1107/S1600536811014371

data_2230201
_publ_section_title
;
 Bis[(2-pyridyl)(2-pyridylamino)methanolato]manganese(III) nitrate
;
_journal_coeditor_code           ZK2005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m622
_journal_page_last               m623
_journal_paper_doi               10.1107/S1600536811014371
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C11 H10 N3 O)2] N O3'
_chemical_formula_moiety         'C22 H20 Mn N6 O2 +, N O3 -'
_chemical_formula_sum            'C22 H20 Mn N7 O5'
_chemical_formula_weight         517.39
_chemical_name_systematic
;
Bis[(2-pyridyl)(2-pyridylamino)methanolato]manganese(III) nitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 123.34(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.889(3)
_cell_length_b                   10.931(2)
_cell_length_c                   19.309(6)
_cell_measurement_reflns_used    3732
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.908
_cell_measurement_theta_min      1.894
_cell_volume                     2272.7(11)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2006) and XP (Siemens, 1994)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16544
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+1.2493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                4648
_reflns_number_total             5743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zk2005.cif
_cod_data_source_block           I
_cod_original_cell_volume        2272.7(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230201
_cod_database_fobs_code          2230201