#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011382.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_7011382
loop_
_publ_author_name
'Hitoshi Miyasaka'
'Rodolphe Clérac'
'Tomohiko Ishii'
'Ho-Chol Chang'
'Susumu Kitagawa'
'Masahiro Yamashita'
_publ_section_title
;
 Out-of-plane dimers of Mn(III) quadridentate Schiff-base complexes
 with saltmen2− and naphtmen2− ligands: structure
 analysis and ferromagnetic exchange
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1528
_journal_page_last               1534
_journal_paper_doi               10.1039/b111094m
_journal_year                    2002
_chemical_formula_moiety         'C29 H26 N3 Mn O2 S '
_chemical_formula_sum            'C29 H26 Mn N3 O2 S'
_chemical_formula_weight         535.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.6759(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2464(3)
_cell_length_b                   13.1533(6)
_cell_length_c                   14.3675(3)
_cell_measurement_temperature    293.2
_cell_volume                     2535.09(14)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9893
_diffrn_measured_fraction_theta_max 0.9893
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5821
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1112.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.38
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.726
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5821
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.0655
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.07000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                4245
_reflns_number_total             5821
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b111094m.txt
_cod_data_source_block           '[Mn(naphtmen)(NCS)]'
_cod_original_cell_volume        2535.1(1)
_cod_original_formula_sum        'C29 H26 N3 Mn O2 S '
_cod_database_code               7011382
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn(1) Mn 0.93261(3) 0.37531(3) 0.05709(3) 0.0462(1) Uani 1.00 d . . .
S(1) S 1.00372(8) 0.07140(10) 0.25750(9) 0.0918(4) Uani 1.00 d . . .
O(1) O 0.9524(2) 0.3250(2) -0.0571(2) 0.0690(8) Uani 1.00 d . . .
O(2) O 1.0680(1) 0.4086(2) 0.1142(2) 0.0641(7) Uani 1.00 d . . .
N(1) N 0.7879(2) 0.3888(2) -0.0145(2) 0.0473(7) Uani 1.00 d . . .
N(2) N 0.8981(2) 0.4645(2) 0.1505(2) 0.0494(7) Uani 1.00 d . . .
N(3) N 0.9455(2) 0.2367(2) 0.1323(3) 0.0702(10) Uani 1.00 d . . .
C(1) C 0.8887(2) 0.3029(2) -0.1440(2) 0.0535(9) Uani 1.00 d . . .
C(2) C 0.9272(3) 0.2498(3) -0.2105(3) 0.065(1) Uani 1.00 d . . .
C(3) C 0.8677(3) 0.2233(3) -0.3009(3) 0.068(1) Uani 1.00 d . . .
C(4) C 0.7655(3) 0.2481(2) -0.3376(2) 0.0550(9) Uani 1.00 d . . .
C(5) C 0.7047(3) 0.2216(3) -0.4343(3) 0.072(1) Uani 1.00 d . . .
C(6) C 0.6076(3) 0.2485(4) -0.4701(3) 0.080(1) Uani 1.00 d . . .
C(7) C 0.5678(3) 0.3025(3) -0.4099(3) 0.076(1) Uani 1.00 d . . .
C(8) C 0.6232(2) 0.3291(3) -0.3163(2) 0.0588(10) Uani 1.00 d . . .
C(9) C 0.7244(2) 0.3021(2) -0.2745(2) 0.0477(8) Uani 1.00 d . . .
C(10) C 0.7873(2) 0.3258(2) -0.1749(2) 0.0447(8) Uani 1.00 d . . .
C(11) C 0.7440(2) 0.3699(2) -0.1077(2) 0.0497(8) Uani 1.00 d . . .
C(12) C 0.7297(2) 0.4260(3) 0.0491(2) 0.067(1) Uani 1.00 d . . .
C(13) C 0.6247(2) 0.4539(3) -0.0060(3) 0.064(1) Uani 1.00 d . . .
C(14) C 0.7261(3) 0.3318(3) 0.1216(4) 0.091(2) Uani 1.00 d . . .
C(15) C 0.7913(2) 0.5062(3) 0.1122(3) 0.065(1) Uani 1.00 d . . .
C(16) C 0.7602(2) 0.5365(3) 0.2017(2) 0.0563(9) Uani 1.00 d . . .
C(17) C 0.7882(3) 0.5988(3) 0.0430(3) 0.072(1) Uani 1.00 d . . .
C(18) C 0.9626(2) 0.4970(3) 0.2309(3) 0.0550(9) Uani 1.00 d . . .
C(19) C 1.0671(2) 0.4757(2) 0.2688(2) 0.0502(8) Uani 1.00 d . . .
C(20) C 1.1245(2) 0.5068(2) 0.3685(2) 0.0521(9) Uani 1.00 d . . .
C(21) C 1.0835(2) 0.5536(3) 0.4347(3) 0.063(1) Uani 1.00 d . . .
C(22) C 1.1420(3) 0.5856(4) 0.5258(3) 0.076(1) Uani 1.00 d . . .
C(23) C 1.2455(3) 0.5706(4) 0.5593(3) 0.081(1) Uani 1.00 d . . .
C(24) C 1.2867(2) 0.5225(3) 0.4983(3) 0.070(1) Uani 1.00 d . . .
C(25) C 1.2297(2) 0.4899(2) 0.4031(3) 0.0572(9) Uani 1.00 d . . .
C(26) C 1.2732(2) 0.4430(3) 0.3391(3) 0.065(1) Uani 1.00 d . . .
C(27) C 1.2198(2) 0.4154(3) 0.2457(3) 0.063(1) Uani 1.00 d . . .
C(28) C 1.1139(2) 0.4319(2) 0.2075(3) 0.0537(9) Uani 1.00 d . . .
C(29) C 0.9703(2) 0.1696(3) 0.1853(3) 0.0548(9) Uani 1.00 d . . .
H(1) H 0.9961 0.2332 -0.1900 0.0784 Uiso 1.00 calc . . .
H(2) H 0.8954 0.1861 -0.3421 0.0815 Uiso 1.00 calc . . .
H(3) H 0.7327 0.1840 -0.4750 0.0862 Uiso 1.00 calc . . .
H(4) H 0.5675 0.2307 -0.5355 0.0963 Uiso 1.00 calc . . .
H(5) H 0.4996 0.3216 -0.4348 0.0907 Uiso 1.00 calc . . .
H(6) H 0.5928 0.3670 -0.2778 0.0705 Uiso 1.00 calc . . .
H(7) H 0.6753 0.3873 -0.1344 0.0597 Uiso 1.00 calc . . .
H(8) H 0.5926 0.4735 0.0394 0.0770 Uiso 1.00 calc . . .
H(9) H 0.6233 0.5090 -0.0492 0.0770 Uiso 1.00 calc . . .
H(10) H 0.5910 0.3972 -0.0434 0.0770 Uiso 1.00 calc . . .
H(11) H 0.6925 0.3528 0.1653 0.1093 Uiso 1.00 calc . . .
H(12) H 0.6916 0.2761 0.0829 0.1093 Uiso 1.00 calc . . .
H(13) H 0.7922 0.3117 0.1587 0.1093 Uiso 1.00 calc . . .
H(14) H 0.8044 0.5872 0.2393 0.0676 Uiso 1.00 calc . . .
H(15) H 0.6941 0.5625 0.1789 0.0676 Uiso 1.00 calc . . .
H(16) H 0.7630 0.4785 0.2419 0.0676 Uiso 1.00 calc . . .
H(17) H 0.8265 0.6530 0.0808 0.0861 Uiso 1.00 calc . . .
H(18) H 0.8149 0.5792 -0.0066 0.0861 Uiso 1.00 calc . . .
H(19) H 0.7211 0.6204 0.0127 0.0861 Uiso 1.00 calc . . .
H(20) H 0.9379 0.5407 0.2700 0.0660 Uiso 1.00 calc . . .
H(21) H 1.0134 0.5628 0.4150 0.0756 Uiso 1.00 calc . . .
H(22) H 1.1121 0.6188 0.5676 0.0914 Uiso 1.00 calc . . .
H(23) H 1.2859 0.5933 0.6229 0.0973 Uiso 1.00 calc . . .
H(24) H 1.3565 0.5107 0.5210 0.0835 Uiso 1.00 calc . . .
H(25) H 1.3430 0.4303 0.3627 0.0778 Uiso 1.00 calc . . .
H(26) H 1.2523 0.3848 0.2050 0.0755 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Mn Mn 0.337 0.728
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Mn(1) O(2) 91.7(1) . . . yes
O(1) Mn(1) N(1) 90.81(9) . . . yes
O(1) Mn(1) N(2) 162.4(1) . . . yes
O(1) Mn(1) N(3) 97.5(1) . . . yes
O(2) Mn(1) N(1) 160.9(1) . . . yes
O(2) Mn(1) N(2) 91.10(9) . . . yes
O(2) Mn(1) N(3) 94.5(1) . . . yes
N(1) Mn(1) N(2) 81.05(9) . . . yes
N(1) Mn(1) N(3) 104.0(1) . . . yes
N(2) Mn(1) N(3) 99.6(1) . . . yes
Mn(1) O(1) C(1) 130.9(2) . . . yes
Mn(1) O(2) C(28) 125.9(2) . . . yes
Mn(1) N(1) C(11) 125.1(2) . . . yes
Mn(1) N(1) C(12) 113.8(2) . . . yes
C(11) N(1) C(12) 121.0(2) . . . yes
Mn(1) N(2) C(15) 114.5(2) . . . yes
Mn(1) N(2) C(18) 123.0(2) . . . yes
C(15) N(2) C(18) 121.8(2) . . . yes
Mn(1) N(3) C(29) 166.0(3) . . . yes
O(1) C(1) C(2) 116.6(3) . . . yes
O(1) C(1) C(10) 124.6(2) . . . yes
C(2) C(1) C(10) 118.8(3) . . . yes
C(1) C(2) C(3) 121.0(3) . . . yes
C(2) C(3) C(4) 122.8(3) . . . yes
C(3) C(4) C(5) 121.7(3) . . . yes
C(3) C(4) C(9) 118.1(3) . . . yes
C(5) C(4) C(9) 120.2(3) . . . yes
C(4) C(5) C(6) 121.4(3) . . . yes
C(5) C(6) C(7) 118.7(4) . . . yes
C(6) C(7) C(8) 122.0(4) . . . yes
C(7) C(8) C(9) 121.9(3) . . . yes
C(4) C(9) C(8) 115.8(3) . . . yes
C(4) C(9) C(10) 119.3(3) . . . yes
C(8) C(9) C(10) 124.9(2) . . . yes
C(1) C(10) C(9) 119.9(2) . . . yes
C(1) C(10) C(11) 120.6(3) . . . yes
C(9) C(10) C(11) 119.4(2) . . . yes
N(1) C(11) C(10) 127.3(3) . . . yes
N(1) C(12) C(13) 114.8(3) . . . yes
N(1) C(12) C(14) 106.4(3) . . . yes
N(1) C(12) C(15) 105.7(3) . . . yes
C(13) C(12) C(14) 106.6(3) . . . yes
C(13) C(12) C(15) 115.8(3) . . . yes
C(14) C(12) C(15) 107.0(3) . . . yes
N(2) C(15) C(12) 106.1(3) . . . yes
N(2) C(15) C(16) 108.7(3) . . . yes
N(2) C(15) C(17) 108.7(3) . . . yes
C(12) C(15) C(16) 114.7(3) . . . yes
C(12) C(15) C(17) 106.5(3) . . . yes
C(16) C(15) C(17) 111.9(3) . . . yes
N(2) C(18) C(19) 128.0(3) . . . yes
C(18) C(19) C(20) 119.3(3) . . . yes
C(18) C(19) C(28) 119.9(3) . . . yes
C(20) C(19) C(28) 120.6(3) . . . yes
C(19) C(20) C(21) 124.4(3) . . . yes
C(19) C(20) C(25) 118.5(3) . . . yes
C(21) C(20) C(25) 117.1(3) . . . yes
C(20) C(21) C(22) 121.7(3) . . . yes
C(21) C(22) C(23) 121.2(4) . . . yes
C(22) C(23) C(24) 118.4(4) . . . yes
C(23) C(24) C(25) 122.4(3) . . . yes
C(20) C(25) C(24) 119.2(3) . . . yes
C(20) C(25) C(26) 118.7(3) . . . yes
C(24) C(25) C(26) 122.1(3) . . . yes
C(25) C(26) C(27) 122.7(3) . . . yes
C(26) C(27) C(28) 120.5(3) . . . yes
O(2) C(28) C(19) 124.0(3) . . . yes
O(2) C(28) C(27) 116.9(3) . . . yes
C(19) C(28) C(27) 119.0(3) . . . yes
S(1) C(29) N(3) 177.9(3) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn(1) O(1) 1.877(2) . . yes
Mn(1) O(2) 1.877(2) . . yes
Mn(1) N(1) 1.978(2) . . yes
Mn(1) N(2) 1.966(2) . . yes
Mn(1) N(3) 2.096(3) . . yes
S(1) C(29) 1.625(4) . . yes
O(1) C(1) 1.305(4) . . yes
O(2) C(28) 1.314(4) . . yes
N(1) C(11) 1.298(4) . . yes
N(1) C(12) 1.506(4) . . yes
N(2) C(15) 1.534(4) . . yes
N(2) C(18) 1.283(4) . . yes
N(3) C(29) 1.140(4) . . yes
C(1) C(2) 1.432(4) . . yes
C(1) C(10) 1.395(4) . . yes
C(2) C(3) 1.337(5) . . yes
C(3) C(4) 1.410(5) . . yes
C(4) C(5) 1.410(5) . . yes
C(4) C(9) 1.424(4) . . yes
C(5) C(6) 1.351(6) . . yes
C(6) C(7) 1.380(5) . . yes
C(7) C(8) 1.357(5) . . yes
C(8) C(9) 1.409(4) . . yes
C(9) C(10) 1.443(4) . . yes
C(10) C(11) 1.432(4) . . yes
C(12) C(13) 1.484(4) . . yes
C(12) C(14) 1.630(6) . . yes
C(12) C(15) 1.474(5) . . yes
C(15) C(16) 1.548(4) . . yes
C(15) C(17) 1.563(5) . . yes
C(18) C(19) 1.430(4) . . yes
C(19) C(20) 1.449(5) . . yes
C(19) C(28) 1.396(4) . . yes
C(20) C(21) 1.413(5) . . yes
C(20) C(25) 1.429(4) . . yes
C(21) C(22) 1.361(5) . . yes
C(22) C(23) 1.403(5) . . yes
C(23) C(24) 1.364(6) . . yes
C(24) C(25) 1.402(5) . . yes
C(25) C(26) 1.413(5) . . yes
C(26) C(27) 1.350(5) . . yes
C(27) C(28) 1.437(4) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(2) 3.588(4) . 3_765 ?
O(2) C(17) 3.524(4) . 3_765 ?
C(1) C(19) 3.585(4) . 3_765 ?
C(4) C(16) 3.488(4) . 2_645 ?
C(4) C(25) 3.579(4) . 3_765 ?
C(5) C(23) 3.473(5) . 3_765 ?
C(5) C(24) 3.502(5) . 3_765 ?
C(6) C(24) 3.451(5) . 3_765 ?
C(8) C(26) 3.406(5) . 3_765 ?
C(9) C(26) 3.482(4) . 3_765 ?
C(9) C(25) 3.484(4) . 3_765 ?
C(10) C(27) 3.545(4) . 3_765 ?
C(10) C(28) 3.578(4) . 3_765 ?
C(11) C(27) 3.586(5) . 3_765 ?
