Triaquabis{2-methoxy-6-[(phenyliminiumyl)methyl]phenolate-κ<i>O</i>^1^}manganese(II) dinitrate
Ge, Guo-Di; Shen, Jin-Bei; Zhao, Guo-Liang; Acta Crystallographica Section E 67 (2011) m813–m814; doi:10.1107/S1600536811019593

data_2230459
_publ_section_title
;
 Triaquabis{2-methoxy-6-[(phenyliminiumyl)methyl]phenolate-\k<i>O</i>^1^}manganese(II)
 dinitrate
;
_journal_coeditor_code           RN2084
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m813
_journal_page_last               m814
_journal_paper_doi               10.1107/S1600536811019593
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C14 H13 N O2)2 (H2 O)3] (N O3)2'
_chemical_formula_moiety         'C28 H32 Mn N2 O7 2+, 2(N O3 -)'
_chemical_formula_sum            'C28 H32 Mn N4 O13'
_chemical_formula_weight         687.52
_chemical_name_systematic
;
Triaquabis{2-methoxy-6-[(phenyliminiumyl)methyl]phenolate-
\k<i>O</i>^1^}manganese(II) dinitrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4364(3)
_cell_length_b                   10.4199(2)
_cell_length_c                   16.9014(3)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.28
_cell_volume                     3070.74(10)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11534
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2705
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                1864
_reflns_number_total             2705
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rn2084.cif
_cod_data_source_block           global
_cod_database_code               2230459