#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012037
loop_
_publ_author_name
'Zhang, Cungen'
'Janiak, Christoph'
_publ_section_title
;A carboxylato-supported alkoxo-bridged dimanganese(III) complex:
 bis(μ-benzoato-O:O')bis[3-(3-methoxysalicylideneamino)propanolato-O,N,O':O']dimanganese(III)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              719
_journal_page_last               720
_journal_paper_doi               10.1107/S0108270101005790
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Mn2 (C11 H13 NO3 )2 (C7 H5 O2)2 ]'
_chemical_formula_moiety         'C36 H36 Mn2 N2 O10'
_chemical_formula_sum            'C36 H36 Mn2 N2 O10'
_chemical_formula_weight         766.55
_chemical_name_common            '[Mn(vanpa)(benzoato)]₂'
_chemical_name_systematic
;
bis(μ-benzoato-O:O')-bis(2-(6-methoxy)salicylideneamino
-3-propanolato-N,O'',O''':O''')-dimanganese(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.009(3)
_cell_length_b                   9.333(5)
_cell_length_c                   15.162(5)
_cell_measurement_reflns_used    2959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.75
_cell_volume                     1691.5(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        'SAINT (Bruker 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens smart CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0390
_diffrn_reflns_av_sigmaI/netI    .0628
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6242
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    .809
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         .284
_refine_diff_density_min         -.343
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          .0805
_refine_ls_R_factor_gt           .0466
_refine_ls_shift/su_max          -.002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+0.9800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1160
_reflns_number_gt                2088
_reflns_number_total             2959
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jz1457.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1691.5(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012037
_cod_database_fobs_code          2012037
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Mn .44908(4) .12977(6) .51402(4) .0360(2) Uani d . 1 . Mn
O1 .4827(2) .1992(3) .3849(2) .0482(7) Uani d . 1 . O
O2 .5678(2) -.0046(3) .3682(2) .0477(7) Uani d . 1 . O
O3 .5945(2) .0496(3) .5553(2) .0398(6) Uani d . 1 . O
O4 .3024(2) .1960(3) .4637(2) .0445(6) Uani d . 1 . O
O5 .0855(2) .2270(3) .3731(2) .0491(7) Uani d . 1 . O
N1 .5061(2) .3110(3) .5875(2) .0391(7) Uani d . 1 . N
C1 .5352(3) .1240(4) .3475(3) .0422(9) Uani d . 1 . C
C2 .5630(3) .1921(4) .2696(2) .0418(9) Uani d . 1 . C
C3 .4988(3) .3066(4) .2173(3) .0513(10) Uani d . 1 . C
H3A .4399(3) .3408(4) .2314(3) .062 Uiso calc R 1 . H
C4 .5217(4) .3694(5) .1449(3) .0644(12) Uani d . 1 . C
H4A .4770(4) .4438(5) .1091(3) .077 Uiso calc R 1 . H
C5 .6108(5) .3218(5) .1259(3) .0708(14) Uani d . 1 . C
H5A .6278(5) .3658(5) .0783(3) .085 Uiso calc R 1 . H
C6 .6749(4) .2092(5) .1770(3) .0644(13) Uani d . 1 . C
H6A .7349(4) .1774(5) .1637(3) .077 Uiso calc R 1 . H
C7 .6505(3) .1428(4) .2484(3) .0497(10) Uani d . 1 . C
H7A .6931(3) .0653(4) .2818(3) .060 Uiso calc R 1 . H
C8 .6949(3) .0808(5) .6332(3) .0667(13) Uani d . 1 . C
H8A .7494(3) .1149(5) .6091(3) .080 Uiso calc R 1 . H
H8B .7240(3) -.0062(5) .6693(3) .080 Uiso calc R 1 . H
C9 .6800(4) .1910(5) .6982(3) .0617(12) Uani d . 1 . C
H9A .6343(4) .1506(5) .7294(3) .074 Uiso calc R 1 . H
H9B .7526(4) .2132(5) .7478(3) .074 Uiso calc R 1 . H
C10 .6273(3) .3264(5) .6495(3) .0596(12) Uani d . 1 . C
H10A .6663(3) .3595(5) .6104(3) .072 Uiso calc R 1 . H
H10B .6361(3) .3989(5) .6978(3) .072 Uiso calc R 1 . H
C11 .4435(3) .4191(4) .5822(3) .0445(10) Uani d . 1 . C
H11A .4795(3) .4996(4) .6168(3) .053 Uiso calc R 1 . H
C12 .3251(3) .4322(4) .5301(3) .0404(9) Uani d . 1 . C
C13 .2602(3) .3199(4) .4736(2) .0374(9) Uani d . 1 . C
C14 .1435(3) .3414(4) .4256(3) .0405(9) Uani d . 1 . C
C15 .0955(3) .4683(4) .4344(3) .0519(11) Uani d . 1 . C
H15A .0187(3) .4812(4) .4025(3) .062 Uiso calc R 1 . H
C16 .1609(4) .5775(5) .4908(3) .0622(12) Uani d . 1 . C
H16A .1275(4) .6632(5) .4965(3) .075 Uiso calc R 1 . H
C17 .2731(4) .5607(4) .5377(3) .0562(11) Uani d . 1 . C
H17A .3159(4) .6349(4) .5754(3) .067 Uiso calc R 1 . H
C18 -.0315(3) .2451(5) .3192(3) .0608(12) Uani d . 1 . C
H18A -.0625(3) .1578(5) .2857(3) .091 Uiso calc R 1 . H
H18B -.0434(3) .3212(5) .2736(3) .091 Uiso calc R 1 . H
H18C -.0674(3) .2684(5) .3618(3) .091 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Mn O3 . . 174.46(10) yes
O4 Mn O3 . 3_656 91.80(10) yes
O3 Mn O3 . 3_656 83.00(10) yes
O4 Mn N1 . . 92.44(11) yes
O3 Mn N1 . . 92.72(11) yes
O3 Mn N1 3_656 . 175.63(11) yes
O4 Mn O2 . 3_656 95.42(11) yes
O3 Mn O2 . 3_656 85.91(10) yes
O3 Mn O2 3_656 3_656 83.16(10) yes
N1 Mn O2 . 3_656 97.47(11) yes
O4 Mn O1 . . 93.84(11) yes
O3 Mn O1 . . 83.72(10) yes
O3 Mn O1 3_656 . 83.85(10) yes
N1 Mn O1 . . 94.83(11) yes
O2 Mn O1 3_656 . 164.26(9) yes
O4 Mn Mn . 3_656 132.70(8) no
O3 Mn Mn . 3_656 42.07(7) no
O3 Mn Mn 3_656 3_656 40.93(7) no
N1 Mn Mn . 3_656 134.79(9) no
O2 Mn Mn 3_656 3_656 82.68(7) no
O1 Mn Mn . 3_656 81.68(7) no
C1 O1 Mn . . 123.7(2) yes
C1 O2 Mn . 3_656 124.6(2) yes
C8 O3 Mn . . 132.3(2) yes
C8 O3 Mn . 3_656 127.7(2) yes
Mn O3 Mn . 3_656 96.99(10) no
C13 O4 Mn . . 130.8(2) yes
C14 O5 C18 . . 117.4(3) no
C11 N1 C10 . . 116.9(3) no
C11 N1 Mn . . 123.0(3) yes
C10 N1 Mn . . 120.0(2) yes
O1 C1 O2 . . 127.0(3) no
O1 C1 C2 . . 117.3(3) no
O2 C1 C2 . . 115.7(3) no
C7 C2 C3 . . 119.2(4) no
C7 C2 C1 . . 121.2(4) no
C3 C2 C1 . . 119.6(3) no
C4 C3 C2 . . 120.7(4) no
C3 C4 C5 . . 119.7(4) no
C6 C5 C4 . . 120.2(4) no
C5 C6 C7 . . 120.5(4) no
C2 C7 C6 . . 119.7(4) no
O3 C8 C9 . . 112.3(3) no
C10 C9 C8 . . 114.4(4) no
C9 C10 N1 . . 113.4(3) no
N1 C11 C12 . . 128.4(3) no
C17 C12 C13 . . 119.6(4) no
C17 C12 C11 . . 118.4(4) no
C13 C12 C11 . . 122.0(3) no
O4 C13 C12 . . 123.3(3) no
O4 C13 C14 . . 118.5(3) no
C12 C13 C14 . . 118.2(3) no
O5 C14 C15 . . 124.4(4) no
O5 C14 C13 . . 115.0(3) no
C15 C14 C13 . . 120.6(4) no
C14 C15 C16 . . 120.3(4) no
C17 C16 C15 . . 120.7(4) no
C16 C17 C12 . . 120.6(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn O4 . 1.859(2) yes
Mn O3 . 1.896(2) yes
Mn O3 3_656 1.939(2) yes
Mn N1 . 2.000(3) yes
Mn O2 3_656 2.216(3) yes
Mn O1 . 2.262(3) yes
O1 C1 . 1.260(4) no
O2 C1 . 1.270(4) no
O2 Mn 3_656 2.216(3) no
O3 C8 . 1.403(4) no
O3 Mn 3_656 1.939(2) no
O4 C13 . 1.314(4) no
O5 C14 . 1.367(4) no
O5 C18 . 1.425(4) no
N1 C11 . 1.279(4) no
N1 C10 . 1.490(5) no
C1 C2 . 1.506(5) no
C2 C7 . 1.379(5) no
C2 C3 . 1.395(5) no
C3 C4 . 1.376(5) no
C4 C5 . 1.375(6) no
C5 C6 . 1.375(6) no
C6 C7 . 1.388(5) no
C8 C9 . 1.489(5) no
C9 C10 . 1.488(6) no
C11 C12 . 1.432(5) no
C12 C17 . 1.404(5) no
C12 C13 . 1.405(5) no
C13 C14 . 1.416(5) no
C14 C15 . 1.370(5) no
C15 C16 . 1.385(6) no
C16 C17 . 1.357(6) no
