#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/19/8101914.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101914
loop_
_publ_author_name
'Wang, C.'
'Hou, Y.-Q.'
'Li, J.'
'Zhang, F.-X.'
_publ_section_title
;
Crystal structure of methanol[N,N'-o-phenylenebis(salicyl-aldiminato-
N,N',O,O')](salicylaldehydato-O)manganese(III), Mn(CH₃OH)(C₆H₄OCHO)
[C₆H₄(C₆H₄OCHN)₂]₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              51
_journal_page_last               52
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C28 H23 Mn N2 O5'
_chemical_formula_structural     Mn(CH3OH)(C6H4OCHO)[C6H4(C6H4OCHN)2]2
_chemical_formula_sum            'C28 H23 Mn N2 O5'
_chemical_formula_weight         522.42
_chemical_name_systematic
;methanol-[N,N'-o-phenylenebis(salicylaldiminato-N,N',O,O')](salicylaldehydato-
O)manganese(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.950(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3207(12)
_cell_length_b                   13.5029(17)
_cell_length_c                   17.390(2)
_cell_measurement_temperature    295(2)
_cell_volume                     2417.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       phi/omega
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14620
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.8668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.0297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                3890
_reflns_number_total             5544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1707.cff
_cod_data_source_block           lj14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101914
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.95274(3) 0.04445(2) 0.143795(16) 0.03656(10) Uani 1 4 e d . . .
N1 N 0.96319(15) -0.06785(11) 0.21837(9) 0.0393(4) Uani 1 4 e d . . .
N2 N 0.77207(15) 0.05150(11) 0.17662(8) 0.0375(3) Uani 1 4 e d . . .
O1 O 1.11555(12) 0.01258(10) 0.10561(7) 0.0448(3) Uani 1 4 e d . . .
O2 O 0.92334(12) 0.14296(10) 0.06898(8) 0.0487(3) Uani 1 4 e d . . .
O3 O 1.01672(12) 0.14317(9) 0.22942(8) 0.0471(3) Uani 1 4 e d . . .
O4 O 1.40672(14) 0.15363(13) 0.21327(9) 0.0695(5) Uani 1 4 e d . . .
O5 O 0.85649(18) -0.06629(13) 0.04928(9) 0.0678(5) Uani 1 4 e d D . .
C1 C 1.20314(19) -0.05265(14) 0.13270(11) 0.0429(5) Uani 1 4 e d . . .
C2 C 1.3253(2) -0.05229(16) 0.10296(13) 0.0546(6) Uani 1 4 e d . . .
H2 H 1.3426 -0.0075 0.0643 0.066 Uiso 1 4 e calc R . .
C3 C 1.4209(2) -0.1174(2) 0.13004(15) 0.0694(7) Uani 1 4 e d . . .
H3 H 1.5020 -0.1155 0.1099 0.083 Uiso 1 4 e calc R . .
C4 C 1.3972(3) -0.1854(2) 0.18679(17) 0.0836(9) Uani 1 4 e d . . .
H4 H 1.4623 -0.2287 0.2051 0.100 Uiso 1 4 e calc R . .
C5 C 1.2792(3) -0.18847(19) 0.21541(15) 0.0756(8) Uani 1 4 e d . . .
H5 H 1.2635 -0.2357 0.2526 0.091 Uiso 1 4 e calc R . .
C6 C 1.1784(2) -0.12234(15) 0.19082(12) 0.0506(5) Uani 1 4 e d . . .
C7 C 1.0606(2) -0.12774(15) 0.22814(12) 0.0493(5) Uani 1 4 e d . . .
H7 H 1.0527 -0.1793 0.2630 0.059 Uiso 1 4 e calc R . .
C8 C 0.8532(2) -0.07389(14) 0.26314(11) 0.0429(5) Uani 1 4 e d . . .
C9 C 0.8443(2) -0.13363(15) 0.32810(12) 0.0577(6) Uani 1 4 e d . . .
H9 H 0.9125 -0.1754 0.3443 0.069 Uiso 1 4 e calc R . .
C10 C 0.7342(3) -0.13031(17) 0.36791(13) 0.0671(7) Uani 1 4 e d . . .
H10 H 0.7287 -0.1701 0.4112 0.080 Uiso 1 4 e calc R . .
C11 C 0.6318(3) -0.06941(18) 0.34511(13) 0.0657(7) Uani 1 4 e d . . .
H11 H 0.5575 -0.0691 0.3725 0.079 Uiso 1 4 e calc R . .
C12 C 0.6393(2) -0.00872(17) 0.28157(13) 0.0559(6) Uani 1 4 e d . . .
H12 H 0.5705 0.0330 0.2663 0.067 Uiso 1 4 e calc R . .
C13 C 0.74995(19) -0.01050(14) 0.24083(11) 0.0420(5) Uani 1 4 e d . . .
C14 C 0.68214(18) 0.10818(14) 0.14499(11) 0.0438(5) Uani 1 4 e d . . .
H14 H 0.5996 0.1026 0.1629 0.053 Uiso 1 4 e calc R . .
C15 C 0.69835(18) 0.17825(14) 0.08525(11) 0.0432(5) Uani 1 4 e d . . .
C16 C 0.5892(2) 0.23685(18) 0.06123(13) 0.0611(6) Uani 1 4 e d . . .
H16 H 0.5109 0.2268 0.0835 0.073 Uiso 1 4 e calc R . .
C17 C 0.5969(3) 0.3075(2) 0.00616(14) 0.0741(8) Uani 1 4 e d . . .
H17 H 0.5244 0.3453 -0.0092 0.089 Uiso 1 4 e calc R . .
C18 C 0.7129(3) 0.32287(18) -0.02680(14) 0.0680(7) Uani 1 4 e d . . .
H18 H 0.7179 0.3714 -0.0644 0.082 Uiso 1 4 e calc R . .
C19 C 0.8212(2) 0.26782(16) -0.00523(13) 0.0553(5) Uani 1 4 e d . . .
H19 H 0.8983 0.2796 -0.0284 0.066 Uiso 1 4 e calc R . .
C20 C 0.81692(18) 0.19436(14) 0.05114(11) 0.0408(4) Uani 1 4 e d . . .
C21 C 1.09331(19) 0.12154(14) 0.29074(12) 0.0437(5) Uani 1 4 e d . . .
C22 C 1.0412(2) 0.09567(19) 0.36103(13) 0.0629(7) Uani 1 4 e d . . .
H22 H 0.9517 0.0962 0.3645 0.076 Uiso 1 4 e calc R . .
C23 C 1.1211(3) 0.0697(2) 0.42428(14) 0.0751(8) Uani 1 4 e d . . .
H23 H 1.0845 0.0515 0.4696 0.090 Uiso 1 4 e calc R . .
C24 C 1.2545(3) 0.0701(2) 0.42216(15) 0.0752(7) Uani 1 4 e d . . .
H24 H 1.3072 0.0523 0.4655 0.090 Uiso 1 4 e calc R . .
C25 C 1.3078(2) 0.09674(17) 0.35609(13) 0.0610(6) Uani 1 4 e d . . .
H25 H 1.3977 0.0980 0.3547 0.073 Uiso 1 4 e calc R . .
C26 C 1.23026(19) 0.12238(14) 0.28997(11) 0.0437(5) Uani 1 4 e d . . .
C27 C 1.2905(2) 0.14872(14) 0.22037(12) 0.0486(5) Uani 1 4 e d . . .
H27 H 1.2357 0.1632 0.1772 0.058 Uiso 1 4 e calc R . .
C28 C 0.8090(3) -0.16162(19) 0.05090(17) 0.0844(8) Uani 1 4 e d . . .
H28A H 0.8781 -0.2076 0.0439 0.127 Uiso 1 4 e calc R . .
H28B H 0.7421 -0.1700 0.0103 0.127 Uiso 1 4 e calc R . .
H28C H 0.7737 -0.1736 0.0997 0.127 Uiso 1 4 e calc R . .
H29 H 0.874(3) -0.0557(19) 0.0061(10) 0.080 Uiso 1 4 e d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 91.32(6) . . ?
O2 Mn1 N2 93.17(6) . . ?
O1 Mn1 N2 168.78(6) . . ?
O2 Mn1 N1 172.86(6) . . ?
O1 Mn1 N1 92.61(6) . . ?
N2 Mn1 N1 81.92(6) . . ?
O2 Mn1 O3 94.06(6) . . ?
O1 Mn1 O3 98.70(6) . . ?
N2 Mn1 O3 91.24(6) . . ?
N1 Mn1 O3 91.23(6) . . ?
O2 Mn1 O5 85.79(6) . . ?
O1 Mn1 O5 87.33(6) . . ?
N2 Mn1 O5 82.75(6) . . ?
N1 Mn1 O5 88.44(6) . . ?
O3 Mn1 O5 173.96(6) . . ?
C7 N1 C8 122.35(17) . . ?
C7 N1 Mn1 124.64(14) . . ?
C8 N1 Mn1 112.97(12) . . ?
C14 N2 C13 122.02(16) . . ?
C14 N2 Mn1 124.36(13) . . ?
C13 N2 Mn1 113.59(12) . . ?
C1 O1 Mn1 128.68(13) . . ?
C20 O2 Mn1 129.10(12) . . ?
C21 O3 Mn1 125.70(12) . . ?
C28 O5 Mn1 134.63(16) . . ?
C28 O5 H29 107.0(19) . . ?
Mn1 O5 H29 115.1(19) . . ?
O1 C1 C2 118.54(19) . . ?
O1 C1 C6 122.89(18) . . ?
C2 C1 C6 118.57(18) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C7 117.7(2) . . ?
C1 C6 C7 124.22(18) . . ?
N1 C7 C6 126.23(19) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
C9 C8 C13 119.06(19) . . ?
C9 C8 N1 125.14(19) . . ?
C13 C8 N1 115.72(16) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C8 120.50(18) . . ?
C12 C13 N2 124.90(19) . . ?
C8 C13 N2 114.56(17) . . ?
N2 C14 C15 125.84(18) . . ?
N2 C14 H14 117.1 . . ?
C15 C14 H14 117.1 . . ?
C20 C15 C16 118.98(18) . . ?
C20 C15 C14 123.88(17) . . ?
C16 C15 C14 117.11(19) . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
O2 C20 C19 118.22(18) . . ?
O2 C20 C15 123.49(16) . . ?
C19 C20 C15 118.28(18) . . ?
O3 C21 C22 120.86(19) . . ?
O3 C21 C26 122.38(19) . . ?
C22 C21 C26 116.77(19) . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.5(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 C27 119.69(19) . . ?
C21 C26 C27 119.92(18) . . ?
O4 C27 C26 125.7(2) . . ?
O4 C27 H27 117.1 . . ?
C26 C27 H27 117.1 . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.8708(12) . ?
Mn1 O1 1.8983(13) . ?
Mn1 N2 1.9896(15) . ?
Mn1 N1 1.9933(15) . ?
Mn1 O3 2.0724(13) . ?
Mn1 O5 2.3874(16) . ?
N1 C7 1.292(2) . ?
N1 C8 1.422(2) . ?
N2 C14 1.296(2) . ?
N2 C13 1.427(2) . ?
O1 C1 1.325(2) . ?
O2 C20 1.318(2) . ?
O3 C21 1.316(2) . ?
O4 C27 1.216(2) . ?
O5 C28 1.378(3) . ?
O5 H29 0.797(16) . ?
C1 C2 1.396(3) . ?
C1 C6 1.417(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.347(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.419(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(3) . ?
C8 C13 1.401(3) . ?
C9 C10 1.371(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C14 C15 1.423(3) . ?
C14 H14 0.9300 . ?
C15 C20 1.413(3) . ?
C15 C16 1.416(3) . ?
C16 C17 1.358(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(3) . ?
C19 H19 0.9300 . ?
C21 C22 1.413(3) . ?
C21 C26 1.414(3) . ?
C22 C23 1.374(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.356(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.443(3) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H29 O1 0.797(16) 2.039(17) 2.823(2) 168(3) 3_755
