[<i>N</i>,<i>N</i>'-Bis(2-oxido-1-naphthylmethylidene)propane-1,3-diamine]manganese(II)
Yu-Liang Zhang; Acta Crystallographica Section E 62 (2006) m900–m901; doi:10.1107/S1600536806009809

data_2208726
_publ_section_title
'[<i>N</i>,<i>N</i>'-Bis(2-oxido-1-naphthylmethylidene)propane-1,3-diamine]manganese(II)'
_journal_coeditor_code           SJ2020
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m900
_journal_page_last               m901
_journal_paper_doi               10.1107/S1600536806009809
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C25 H20 N2 O2)]'
_chemical_formula_moiety         'C25 H20 Mn N2 O2'
_chemical_formula_sum            'C25 H20 Mn N2 O2'
_chemical_formula_weight         435.37
_chemical_name_systematic
;
[N,N'-Bis(2-oxido-1-naphthylmethylidene)propane-1,3-diamine]manganese(II)
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                   30.6500(10)
_cell_length_b                   8.464(3)
_cell_length_c                   7.7690(10)
_cell_measurement_reflns_used    1718
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.496
_cell_volume                     2015.4(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5125
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.8649
_exptl_absorpt_correction_T_min  0.8119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.350
_refine_ls_abs_structure_details 'Flack (1983), 849 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1977
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0679P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                1541
_reflns_number_total             1977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2020.cif
_cod_data_source_block           I
_cod_original_cell_volume        2015.5(8)
_cod_database_code               2208726
_cod_database_fobs_code          2208726