(1-{(<i>E</i>)-2-[(2<i>E</i>,3<i>Z</i>)-4-Oxidopent-3-en-2-ylideneamino]ethyliminomethyl}naphthalen-2-olato)manganese(II) methanol solvate
Xu, Bin; Ran, Jing-Wen; Li, Ya-Hong; Acta Crystallographica Section E 63 (2007) m2579–m2579; doi:10.1107/S1600536807045370

data_2215707
_publ_section_title
;(1-{(<i>E</i>)-2-[(2<i>E</i>,3<i>Z</i>)-4-Oxidopent-3-en-2-ylideneamino]ethyliminomethyl}naphthalen-2-olato)manganese(II)
 methanol solvate
;
_journal_coeditor_code           XU2325
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2579
_journal_page_last               m2579
_journal_paper_doi               10.1107/S1600536807045370
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C18 H18 N2 O2)], C H4 O'
_chemical_formula_moiety         'C18 H18 Mn N2 O2, C H4 O'
_chemical_formula_sum            'C19 H22 Mn N2 O3'
_chemical_formula_weight         381.33
_chemical_name_systematic
;(1-{(<i>E</i>)-2-[(2E,3Z)-4-Oxidopent-3-en-2-
ylideneamino]ethyliminomethyl}naphthalen-2-olato)manganese(II)
 methanol solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   7.3800(16)
_cell_length_b                   10.8935(14)
_cell_length_c                   22.01(2)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.85
_cell_volume                     1769.5(17)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9257
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.85
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.8078
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.291
_refine_ls_abs_structure_details 'Flack (1983), 1306 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.14(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0806P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                1863
_reflns_number_total             3122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2325.cif
_cod_data_source_block           I
_cod_original_cell_volume        1769.6(18)
_cod_database_code               2215707
_cod_database_fobs_code          2215707