#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:22:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179966 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/60/7026030.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_7026030
loop_
_publ_author_name
'Lin, Po-Heng'
'Gorelsky, Serge'
'Savard, Didier'
'Burchell, Tara J.'
'Wernsdorfer, Wolfgang'
'Clérac, Rodolphe'
'Murugesu, Muralee'
_publ_section_title
;
 Synthesis, characterisation and computational studies on a novel
 one-dimensional arrangement of Schiff-base Mn3 single-molecule magnet.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7650
_journal_page_last               7658
_journal_paper_doi               10.1039/c0dt00143k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C33 H40 Cl2 Mn3 N6 O11'
_chemical_formula_weight         932.43
_chemical_name_systematic
;
?
;
_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                114.964(11)
_cell_angle_beta                 108.935(11)
_cell_angle_gamma                98.289(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0173(18)
_cell_length_b                   10.2552(18)
_cell_length_c                   11.2365(13)
_cell_measurement_reflns_used    4035
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.57
_cell_volume                     935.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8871
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.7942
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             477
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3372
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0604
_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/[σ²(Fo²)+(0.0764P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                2154
_reflns_number_total             3372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00143k.txt
_cod_data_source_block           08194_pl2149
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' 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_sg_symbol_H-M      P-1
_cod_database_code               7026030
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 0.5000 0.0000 0.5000 0.0217(3) Uani 1 2 d S . .
Mn2 Mn 0.28087(10) 0.18736(9) 0.63208(9) 0.0249(3) Uani 1 1 d . . .
Cl1 Cl 0.56948(16) 0.21371(14) 0.75759(14) 0.0272(4) Uani 1 1 d . . .
N3 N 0.5612(5) 0.1778(5) 0.4318(5) 0.0245(11) Uani 1 1 d . . .
N2 N 0.6504(6) 0.4897(5) 0.1974(5) 0.0310(12) Uani 1 1 d . . .
N1 N 0.6859(5) 0.6243(5) 0.1925(5) 0.0268(12) Uani 1 1 d . . .
O3 O 0.6802(4) 0.6643(4) 0.4248(4) 0.0277(9) Uani 1 1 d . . .
O2 O 0.7761(4) 0.9325(4) 0.2904(4) 0.0296(10) Uani 1 1 d . . .
O1 O 0.8588(5) 1.1476(4) 0.2383(5) 0.0466(12) Uani 1 1 d . . .
O4 O 0.2806(4) 0.0266(4) 0.4673(4) 0.0222(9) Uani 1 1 d . . .
O5 O 0.0322(4) 0.1672(4) 0.5345(4) 0.0382(11) Uani 1 1 d . . .
H5A H -0.0370 0.0697 0.4590 0.046 Uiso 1 1 calc R . .
C12 C 0.5485(7) 0.1444(6) 0.2986(7) 0.0346(16) Uani 1 1 d . . .
H12 H 0.5169 0.0400 0.2273 0.041 Uiso 1 1 calc R . .
C11 C 0.5778(7) 0.2496(6) 0.2582(7) 0.0344(15) Uani 1 1 d . . .
H11 H 0.5656 0.2180 0.1617 0.041 Uiso 1 1 calc R . .
C10 C 0.6256(6) 0.4036(6) 0.3600(6) 0.0284(14) Uani 1 1 d . . .
C14 C 0.6444(7) 0.4409(6) 0.4991(6) 0.0322(15) Uani 1 1 d . . .
H14 H 0.6788 0.5444 0.5734 0.039 Uiso 1 1 calc R . .
C13 C 0.6128(7) 0.3262(6) 0.5279(7) 0.0325(15) Uani 1 1 d . . .
H13 H 0.6290 0.3550 0.6249 0.039 Uiso 1 1 calc R . .
C9 C 0.6527(6) 0.5249(6) 0.3235(6) 0.0246(13) Uani 1 1 d . . .
C8 C 0.6901(6) 0.6106(6) 0.0742(6) 0.0304(14) Uani 1 1 d . . .
H8 H 0.6642 0.5108 -0.0040 0.036 Uiso 1 1 calc R . .
C6 C 0.7314(7) 0.7367(6) 0.0533(6) 0.0312(15) Uani 1 1 d . . .
C5 C 0.7364(8) 0.7002(7) -0.0828(7) 0.0431(17) Uani 1 1 d . . .
H5 H 0.7101 0.5970 -0.1548 0.052 Uiso 1 1 calc R . .
C4 C 0.7787(8) 0.8128(8) -0.1082(7) 0.0494(19) Uani 1 1 d . . .
H4 H 0.7823 0.7883 -0.1984 0.059 Uiso 1 1 calc R . .
C3 C 0.8170(8) 0.9639(8) -0.0048(7) 0.0466(18) Uani 1 1 d . . .
H3 H 0.8443 1.0418 -0.0254 0.056 Uiso 1 1 calc R . .
C2 C 0.8156(7) 1.0016(7) 0.1269(7) 0.0366(16) Uani 1 1 d . . .
C7 C 0.7708(6) 0.8865(6) 0.1580(6) 0.0290(14) Uani 1 1 d . . .
C1 C 0.8983(10) 1.2686(8) 0.2109(9) 0.067(2) Uani 1 1 d . . .
H1C H 0.9266 1.3667 0.2984 0.101 Uiso 1 1 calc R . .
H1A H 0.8127 1.2592 0.1306 0.101 Uiso 1 1 calc R . .
H1B H 0.9826 1.2628 0.1851 0.101 Uiso 1 1 calc R . .
C15 C 0.1765(7) -0.0110(7) 0.3260(6) 0.0372(16) Uani 1 1 d . . .
H15A H 0.0806 -0.0812 0.2991 0.056 Uiso 1 1 calc R . .
H15B H 0.2154 -0.0595 0.2549 0.056 Uiso 1 1 calc R . .
H15C H 0.1622 0.0821 0.3273 0.056 Uiso 1 1 calc R . .
C16 C -0.0248(8) 0.2895(8) 0.5788(8) 0.060(2) Uani 1 1 d . . .
H16A H -0.1317 0.2491 0.5506 0.089 Uiso 1 1 calc R . .
H16B H -0.0099 0.3483 0.5317 0.089 Uiso 1 1 calc R . .
H16C H 0.0280 0.3555 0.6846 0.089 Uiso 1 1 calc R . .
O6 O 0.972(2) 0.478(3) -0.0544(19) 0.161(8) Uiso 0.50 1 d PD A -1
H6 H 1.0266 0.5694 -0.0019 0.241 Uiso 0.50 1 calc PR A -1
C17 C 0.919(3) 0.428(3) 0.031(3) 0.143(10) Uiso 0.50 1 d PD A -1
H17A H 0.9886 0.4928 0.1345 0.214 Uiso 0.50 1 calc PR A -1
H17B H 0.9143 0.3221 0.0003 0.214 Uiso 0.50 1 calc PR A -1
H17C H 0.8199 0.4368 0.0170 0.214 Uiso 0.50 1 calc PR A -1
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'
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'
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'
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
O4 Mn1 O4 180.0 . 2_656
O4 Mn1 N3 91.33(14) . .
O4 Mn1 N3 88.67(14) 2_656 .
O4 Mn1 N3 88.67(14) . 2_656
O4 Mn1 N3 91.33(14) 2_656 2_656
N3 Mn1 N3 180.00(18) . 2_656
O4 Mn1 Cl1 81.51(10) . .
O4 Mn1 Cl1 98.49(10) 2_656 .
N3 Mn1 Cl1 90.90(11) . .
N3 Mn1 Cl1 89.10(11) 2_656 .
O4 Mn1 Cl1 98.49(10) . 2_656
O4 Mn1 Cl1 81.51(10) 2_656 2_656
N3 Mn1 Cl1 89.10(11) . 2_656
N3 Mn1 Cl1 90.90(11) 2_656 2_656
Cl1 Mn1 Cl1 180.0 . 2_656
O4 Mn2 O2 96.66(15) . 2_666
O4 Mn2 O3 94.04(16) . 2_666
O2 Mn2 O3 168.11(17) 2_666 2_666
O4 Mn2 N1 169.94(17) . 2_666
O2 Mn2 N1 90.71(17) 2_666 2_666
O3 Mn2 N1 79.34(17) 2_666 2_666
O4 Mn2 O5 98.39(15) . .
O2 Mn2 O5 86.47(16) 2_666 .
O3 Mn2 O5 86.84(16) 2_666 .
N1 Mn2 O5 88.86(17) 2_666 .
O4 Mn2 Cl1 83.74(12) . .
O2 Mn2 Cl1 91.61(13) 2_666 .
O3 Mn2 Cl1 94.72(12) 2_666 .
N1 Mn2 Cl1 89.23(15) 2_666 .
O5 Mn2 Cl1 177.28(11) . .
Mn1 Cl1 Mn2 81.00(4) . .
C13 N3 C12 114.3(5) . .
C13 N3 Mn1 120.3(4) . .
C12 N3 Mn1 125.4(3) . .
C9 N2 N1 108.4(4) . .
C8 N1 N2 116.8(5) . .
C8 N1 Mn2 127.8(4) . 2_666
N2 N1 Mn2 115.3(3) . 2_666
C9 O3 Mn2 112.9(3) . 2_666
C7 O2 Mn2 128.8(3) . 2_666
C2 O1 C1 117.4(5) . .
C15 O4 Mn2 118.6(3) . .
C15 O4 Mn1 119.8(3) . .
Mn2 O4 Mn1 113.56(16) . .
C16 O5 Mn2 124.9(4) . .
C16 O5 H5A 117.6 . .
Mn2 O5 H5A 117.6 . .
N3 C12 C11 124.8(5) . .
N3 C12 H12 117.6 . .
C11 C12 H12 117.6 . .
C12 C11 C10 119.2(5) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C14 C10 C11 117.0(5) . .
C14 C10 C9 120.2(5) . .
C11 C10 C9 122.7(5) . .
C13 C14 C10 118.9(5) . .
C13 C14 H14 120.6 . .
C10 C14 H14 120.6 . .
N3 C13 C14 125.7(6) . .
N3 C13 H13 117.2 . .
C14 C13 H13 117.2 . .
N2 C9 O3 124.0(5) . .
N2 C9 C10 119.5(5) . .
O3 C9 C10 116.5(5) . .
N1 C8 C6 124.1(5) . .
N1 C8 H8 117.9 . .
C6 C8 H8 117.9 . .
C7 C6 C5 120.1(5) . .
C7 C6 C8 123.5(5) . .
C5 C6 C8 116.4(5) . .
C4 C5 C6 119.7(6) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C4 C3 120.9(6) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C2 C3 C4 120.4(6) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C2 O1 124.6(6) . .
C3 C2 C7 120.5(6) . .
O1 C2 C7 114.9(5) . .
O2 C7 C6 124.7(5) . .
O2 C7 C2 117.0(5) . .
C6 C7 C2 118.3(5) . .
O1 C1 H1C 109.5 . .
O1 C1 H1A 109.5 . .
H1C C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1C C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O4 C15 H15A 109.5 . .
O4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O5 C16 H16A 109.5 . .
O5 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O5 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C17 O6 H6 109.5 . .
O6 C17 H17A 109.5 . .
O6 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O6 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.185(4) .
Mn1 O4 2.185(4) 2_656
Mn1 N3 2.334(4) .
Mn1 N3 2.334(4) 2_656
Mn1 Cl1 2.5619(14) .
Mn1 Cl1 2.5620(14) 2_656
Mn2 O4 1.888(4) .
Mn2 O2 1.903(4) 2_666
Mn2 O3 1.920(4) 2_666
Mn2 N1 1.975(4) 2_666
Mn2 O5 2.310(4) .
Mn2 Cl1 2.6884(18) .
N3 C13 1.332(7) .
N3 C12 1.343(7) .
N2 C9 1.297(7) .
N2 N1 1.404(6) .
N1 C8 1.293(7) .
N1 Mn2 1.975(4) 2_666
O3 C9 1.313(6) .
O3 Mn2 1.920(4) 2_666
O2 C7 1.337(7) .
O2 Mn2 1.903(4) 2_666
O1 C2 1.369(7) .
O1 C1 1.432(7) .
O4 C15 1.432(7) .
O5 C16 1.417(8) .
O5 H5A 0.9500 .
C12 C11 1.366(8) .
C12 H12 0.9500 .
C11 C10 1.390(8) .
C11 H11 0.9500 .
C10 C14 1.381(8) .
C10 C9 1.482(7) .
C14 C13 1.367(8) .
C14 H14 0.9500 .
C13 H13 0.9500 .
C8 C6 1.436(8) .
C8 H8 0.9500 .
C6 C7 1.378(8) .
C6 C5 1.434(8) .
C5 C4 1.345(9) .
C5 H5 0.9500 .
C4 C3 1.385(9) .
C4 H4 0.9500 .
C3 C2 1.368(9) .
C3 H3 0.9500 .
C2 C7 1.420(8) .
C1 H1C 0.9800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
O6 C17 1.460(10) .
O6 H6 0.8400 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
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 H5A O2 0.95 1.94 2.824(5) 154.0 1_445
O5 H5A O5 0.95 2.47 3.094(8) 123.4 2_556
