Bis[(2-aminophenyl)methanol-κ^2^<i>O</i>,<i>N</i>]bis(nitrato-κ<i>O</i>)manganese(II)
Esmhosseini, Majid; Maleki, Shahrzad; Acta Crystallographica Section E 66 (2010) m1052–; doi:10.1107/S1600536810030114

data_2227472
_publ_section_title
;
 Bis[(2-aminophenyl)methanol-\k^2^<i>O</i>,<i>N</i>]bis(nitrato-\k<i>O</i>)manganese(II)
;
_journal_coeditor_code           HB5561
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1052
_journal_paper_doi               10.1107/S1600536810030114
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (N O3)2 (C7 H9 N O)2]'
_chemical_formula_moiety         'C14 H18 Mn1 N4 O8'
_chemical_formula_sum            'C14 H18 Mn N4 O8'
_chemical_formula_weight         425.26
_chemical_name_systematic
;
Bis[(2-aminophenyl)methanol-\k^2^<i>O</i>,<i>N</i>]bis(nitrato-
\k<i>O</i>)manganese(II)
;
_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                   23.374(2)
_cell_length_b                   10.1929(12)
_cell_length_c                   7.3336(6)
_cell_measurement_reflns_used    1154
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.18
_cell_volume                     1747.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6668
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+1.3224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1928
_reflns_number_total             2335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5561.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H18 Mn1 N4 O8'
_cod_database_code               2227472
_cod_database_fobs_code          2227472