{2,2'-[<i>o</i>-Phenylenebis(nitrilomethylidyne)]diphenolato}manganese(II)
Liu, Yin-Qiu; Zeng, Xi-Rui; Luo, Qiu-Yan; Xu, Ya-Ping; Acta Crystallographica Section E 63 (2007) m2854–; doi:10.1107/S1600536807052993

data_2215986
_publ_section_title
;
 {2,2'-[<i>o</i>-Phenylenebis(nitrilomethylidyne)]diphenolato}manganese(II)
;
_journal_coeditor_code           HG2322
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2854
_journal_paper_doi               10.1107/S1600536807052993
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C20 H14 N2 O2)]'
_chemical_formula_moiety         'C20 H14 Mn N2 O2'
_chemical_formula_sum            'C20 H14 Mn N2 O2'
_chemical_formula_weight         369.27
_chemical_name_systematic
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{2,2'-[o-Phenylenebis(nitrilomethylidyne)]diphenolato}manganese(II)
;
_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                   5.4676(6)
_cell_length_b                   16.6244(19)
_cell_length_c                   17.324(2)
_cell_measurement_reflns_used    3944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2748
_cell_measurement_theta_min      0.961503
_cell_volume                     1574.7(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9864
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756.0
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.374
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.13(5)
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0556P)^2^+2.0762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                2298
_reflns_number_total             2930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2322.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C20 H14 Mn N2 O2 '
_cod_database_code               2215986
_cod_database_fobs_code          2215986