#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/87/4318737.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_4318737
loop_
_publ_author_name
'Michael U. Triller'
'Wen-Yuan Hsieh'
'Vincent L. Pecoraro'
'Annette Rompel'
'Bernt Krebs'
_publ_contact_author
;
        Krebs, Bernt
     Institut für Anorganische und Analytische Chemie
          Universität Münster
          Wilhelm-Klemm-Strasse 8
          48149 Münster
          Bundesrepublik Deutschland

    Pecoraro, Vincent L.
        Department of Chemistry
        The University of Michigan
        Ann Arbor, Michigan 48109-1055
        United States of America
;
_publ_contact_author_email       krebs@uni-muenster.de,vlpec@umich.edu
_publ_contact_author_fax         '+49 251 8338366 or 734 647-4865'
_publ_contact_author_phone       '+49 251 8333131 or 734 763-1519'
_publ_section_title
;
 Preparation of Highly Efficient Manganese Catalase Mimics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5544
_journal_page_last               5554
_journal_paper_doi               10.1021/ic025897a
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         '[Mn(bpia)(\m-OAc)]2(ClO4)2'
_chemical_formula_sum            'C38 H44 Cl2 Mn2 N10 O12'
_chemical_formula_weight         1013.61
_chemical_melting_point          ?
_chemical_name_common            manganese(II)diacetatodimer
_chemical_name_systematic
; 
 dimanganesedi(mu-acetato)(bis(picolyl)-N-methyl-imidazol-2-yl)diperchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.79(3)
_cell_angle_beta                 100.10(3)
_cell_angle_gamma                94.12(3)
_cell_formula_units_Z            1
_cell_length_a                   7.892(2)
_cell_length_b                   10.706(2)
_cell_length_c                   14.051(3)
_cell_measurement_temperature    158(2)
_cell_volume                     1102.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELTXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Siemens Smart 1K CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6432
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51, 33-38.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0367
_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/[σ²(Fo²)+(0.0688P)²+0.4038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                3901
_reflns_number_total             4346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025897a_s2_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

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 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        1102.9(4)
_cod_database_code               4318737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.42692(4) 0.04216(3) 0.63928(2) 0.02212(11) Uani 1 1 d . . .
O1 O 0.67813(19) -0.00039(15) 0.61496(12) 0.0342(3) Uani 1 1 d . . .
O2 O 0.3320(2) 0.14374(15) 0.54023(11) 0.0313(3) Uani 1 1 d . . .
N1 N 0.4457(2) -0.04838(15) 0.77692(12) 0.0227(3) Uani 1 1 d . . .
N2 N 0.3276(2) -0.17126(16) 0.57013(12) 0.0264(4) Uani 1 1 d . . .
N3 N 0.3144(2) -0.37536(17) 0.57603(14) 0.0336(4) Uani 1 1 d . . .
N4 N 0.2041(2) 0.11597(17) 0.72216(13) 0.0258(3) Uani 1 1 d . . .
N5 N 0.5721(2) 0.20822(17) 0.78462(13) 0.0266(4) Uani 1 1 d . . .
C1 C 0.4664(3) -0.1895(2) 0.73687(15) 0.0285(4) Uani 1 1 d . . .
H1B H 0.4229 -0.2380 0.7794 0.034 Uiso 1 1 calc R . .
H1C H 0.5908 -0.1990 0.7392 0.034 Uiso 1 1 calc R . .
C2 C 0.3659(3) -0.2458(2) 0.62870(15) 0.0269(4) Uani 1 1 d . . .
C3 C 0.2481(3) -0.2572(2) 0.47444(16) 0.0334(5) Uani 1 1 d . . .
H3A H 0.2069 -0.2318 0.4163 0.040 Uiso 1 1 calc R . .
C4 C 0.2382(3) -0.3835(2) 0.47650(18) 0.0401(5) Uani 1 1 d . . .
H4A H 0.1893 -0.4616 0.4213 0.048 Uiso 1 1 calc R . .
C5 C 0.3353(4) -0.4862(2) 0.6147(2) 0.0460(6) Uani 1 1 d . . .
H5A H 0.3938 -0.4529 0.6869 0.069 Uiso 1 1 calc R . .
H5B H 0.4052 -0.5460 0.5755 0.069 Uiso 1 1 calc R . .
H5C H 0.2209 -0.5341 0.6078 0.069 Uiso 1 1 calc R . .
C6 C 0.2818(3) -0.0349(2) 0.81520(15) 0.0273(4) Uani 1 1 d . . .
H6A H 0.3052 -0.0323 0.8874 0.033 Uiso 1 1 calc R . .
H6B H 0.1966 -0.1142 0.7754 0.033 Uiso 1 1 calc R . .
C7 C 0.2025(2) 0.08681(19) 0.80836(15) 0.0249(4) Uani 1 1 d . . .
C8 C 0.1257(3) 0.1618(2) 0.88525(16) 0.0315(5) Uani 1 1 d . . .
H8A H 0.1259 0.1394 0.9457 0.038 Uiso 1 1 calc R . .
C9 C 0.0492(3) 0.2696(2) 0.87213(18) 0.0369(5) Uani 1 1 d . . .
H9A H -0.0027 0.3225 0.9238 0.044 Uiso 1 1 calc R . .
C10 C 0.0493(3) 0.2990(2) 0.78327(18) 0.0349(5) Uani 1 1 d . . .
H10A H -0.0029 0.3720 0.7723 0.042 Uiso 1 1 calc R . .
C11 C 0.1272(3) 0.2197(2) 0.71043(16) 0.0299(4) Uani 1 1 d . . .
H11A H 0.1264 0.2396 0.6489 0.036 Uiso 1 1 calc R . .
C12 C 0.5983(3) 0.0280(2) 0.85493(15) 0.0284(4) Uani 1 1 d . . .
H12A H 0.7051 -0.0035 0.8338 0.034 Uiso 1 1 calc R . .
H12B H 0.5931 0.0127 0.9205 0.034 Uiso 1 1 calc R . .
C13 C 0.6066(2) 0.1741(2) 0.87025(15) 0.0255(4) Uani 1 1 d . . .
C14 C 0.6547(3) 0.2685(2) 0.96662(17) 0.0334(5) Uani 1 1 d . . .
H14A H 0.6775 0.2418 1.0257 0.040 Uiso 1 1 calc R . .
C15 C 0.6693(3) 0.4007(2) 0.97614(19) 0.0389(5) Uani 1 1 d . . .
H15A H 0.7024 0.4665 1.0415 0.047 Uiso 1 1 calc R . .
C16 C 0.6348(3) 0.4354(2) 0.8892(2) 0.0381(5) Uani 1 1 d . . .
H16A H 0.6434 0.5260 0.8935 0.046 Uiso 1 1 calc R . .
C17 C 0.5875(3) 0.3375(2) 0.79521(18) 0.0318(5) Uani 1 1 d . . .
H17A H 0.5648 0.3628 0.7355 0.038 Uiso 1 1 calc R . .
C18 C 0.2741(3) 0.0983(2) 0.44507(15) 0.0248(4) Uani 1 1 d . . .
C19 C 0.1368(3) 0.1663(3) 0.39971(19) 0.0420(6) Uani 1 1 d . . .
H19A H 0.1116 0.2408 0.4539 0.063 Uiso 1 1 calc R . .
H19B H 0.0309 0.1033 0.3668 0.063 Uiso 1 1 calc R . .
H19C H 0.1786 0.1991 0.3489 0.063 Uiso 1 1 calc R . .
Cl1 Cl 0.93193(6) -0.32333(5) 0.80965(4) 0.02702(13) Uani 1 1 d . . .
O3 O 0.9694(2) -0.38366(18) 0.88740(14) 0.0470(4) Uani 1 1 d . . .
O4 O 1.0621(3) -0.34376(19) 0.74864(18) 0.0577(6) Uani 1 1 d . . .
O5 O 0.9292(2) -0.18386(15) 0.85505(13) 0.0429(4) Uani 1 1 d . . .
O6 O 0.7651(2) -0.38388(18) 0.74523(13) 0.0431(4) Uani 1 1 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'
Cl Cl 0.1484 0.1585 '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 107.37(6) . . ?
O2 Mn1 N2 109.93(7) . . ?
O1 Mn1 N2 89.56(7) . . ?
O2 Mn1 N5 103.65(6) . . ?
O1 Mn1 N5 85.59(7) . . ?
N2 Mn1 N5 145.96(6) . . ?
O2 Mn1 N4 85.18(6) . . ?
O1 Mn1 N4 160.74(6) . . ?
N2 Mn1 N4 100.00(7) . . ?
N5 Mn1 N4 77.11(7) . . ?
O2 Mn1 N1 159.16(6) . . ?
O1 Mn1 N1 93.12(6) . . ?
N2 Mn1 N1 73.13(6) . . ?
N5 Mn1 N1 73.53(6) . . ?
N4 Mn1 N1 74.03(6) . . ?
C18 O1 Mn1 131.25(14) 2_656 . ?
C18 O2 Mn1 128.39(13) . . ?
C12 N1 C1 111.64(16) . . ?
C12 N1 C6 112.43(15) . . ?
C1 N1 C6 109.84(15) . . ?
C12 N1 Mn1 106.18(11) . . ?
C1 N1 Mn1 108.31(11) . . ?
C6 N1 Mn1 108.23(11) . . ?
C2 N2 C3 106.23(18) . . ?
C2 N2 Mn1 116.21(13) . . ?
C3 N2 Mn1 137.09(15) . . ?
C2 N3 C4 106.88(19) . . ?
C2 N3 C5 126.9(2) . . ?
C4 N3 C5 126.2(2) . . ?
C7 N4 C11 118.15(17) . . ?
C7 N4 Mn1 115.42(13) . . ?
C11 N4 Mn1 121.72(14) . . ?
C17 N5 C13 117.72(18) . . ?
C17 N5 Mn1 124.65(15) . . ?
C13 N5 Mn1 115.73(13) . . ?
N1 C1 C2 108.95(16) . . ?
N2 C2 N3 111.26(18) . . ?
N2 C2 C1 122.40(18) . . ?
N3 C2 C1 126.17(19) . . ?
C4 C3 N2 109.5(2) . . ?
C3 C4 N3 106.2(2) . . ?
N1 C6 C7 113.68(16) . . ?
N4 C7 C8 121.88(19) . . ?
N4 C7 C6 116.03(17) . . ?
C8 C7 C6 122.05(18) . . ?
C9 C8 C7 119.0(2) . . ?
C10 C9 C8 119.2(2) . . ?
C9 C10 C11 118.4(2) . . ?
N4 C11 C10 123.3(2) . . ?
N1 C12 C13 111.66(16) . . ?
N5 C13 C14 121.87(19) . . ?
N5 C13 C12 116.18(17) . . ?
C14 C13 C12 121.89(19) . . ?
C15 C14 C13 119.7(2) . . ?
C16 C15 C14 118.5(2) . . ?
C15 C16 C17 119.4(2) . . ?
N5 C17 C16 122.8(2) . . ?
O1 C18 O2 125.10(19) 2_656 . ?
O1 C18 C19 117.37(19) 2_656 . ?
O2 C18 C19 117.53(18) . . ?
O3 Cl1 O5 110.17(11) . . ?
O3 Cl1 O4 109.56(13) . . ?
O5 Cl1 O4 109.53(11) . . ?
O3 Cl1 O6 108.99(11) . . ?
O5 Cl1 O6 109.59(11) . . ?
O4 Cl1 O6 108.96(13) . . ?
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 2.0873(15) . ?
Mn1 O1 2.1277(16) . ?
Mn1 N2 2.2131(19) . ?
Mn1 N5 2.305(2) . ?
Mn1 N4 2.3298(18) . ?
Mn1 N1 2.4016(17) . ?
O1 C18 1.257(3) 2_656 ?
O2 C18 1.261(3) . ?
N1 C12 1.472(3) . ?
N1 C1 1.474(2) . ?
N1 C6 1.486(2) . ?
N2 C2 1.325(3) . ?
N2 C3 1.383(3) . ?
N3 C2 1.350(3) . ?
N3 C4 1.396(3) . ?
N3 C5 1.456(3) . ?
N4 C7 1.342(3) . ?
N4 C11 1.343(3) . ?
N5 C17 1.340(3) . ?
N5 C13 1.350(3) . ?
C1 C2 1.501(3) . ?
C3 C4 1.358(3) . ?
C6 C7 1.507(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.382(3) . ?
C12 C13 1.508(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.374(3) . ?
C15 C16 1.372(4) . ?
C16 C17 1.381(3) . ?
C18 O1 1.257(3) 2_656 ?
C18 C19 1.505(3) . ?
Cl1 O3 1.4294(17) . ?
Cl1 O5 1.4368(16) . ?
Cl1 O4 1.4368(18) . ?
Cl1 O6 1.4400(19) . ?
