#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:00:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180055 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/01/7050160.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_7050160
loop_
_publ_author_name
'Hou, Hongwei'
'Xie, Lixia'
'Li, Gang'
'Ge, Tiezhu'
'Fan, Yaoting'
'Zhu, Yu'
_publ_section_title
;
 Synthesis and crystal structures of a series of complexes based on a
 rigid angular ligand and the magnetic properties of the Cu(ii) polymer
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              191
_journal_paper_doi               10.1039/b307384j
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C26 H20 Mn N10 O4 S2'
_chemical_formula_weight         655.58
_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                94.31(3)
_cell_angle_beta                 110.17(3)
_cell_angle_gamma                94.66(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9571(16)
_cell_length_b                   8.6740(17)
_cell_length_c                   11.326(2)
_cell_measurement_reflns_used    254
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     726.9(3)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  R-axis-IV
_diffrn_measurement_method       'Osillation  frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2127
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_correction_T_min  0.8597
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             335
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.026(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0594
_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)+(0.1399P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                1765
_reflns_number_total             2127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307384j.txt
_cod_data_source_block           Complex_5
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050160
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 0.0000 0.0000 0.0000 0.0400(3) Uani 1 2 d S . .
S1 S 0.1331(2) -0.22597(16) -0.35919(14) 0.0803(5) Uani 1 1 d . . .
O1 O 0.2773(4) -0.5461(3) 0.4811(2) 0.0426(7) Uani 1 1 d . . .
O2 O -0.2650(5) -0.1425(4) -0.0865(3) 0.0541(8) Uani 1 1 d . . .
C1 C 0.1458(6) -0.3245(4) 0.0879(4) 0.0465(10) Uani 1 1 d . . .
H1A H 0.1408 -0.3336 0.0044 0.056 Uiso 1 1 calc R . .
C2 C 0.1978(6) -0.4465(4) 0.1580(4) 0.0480(10) Uani 1 1 d . . .
H2A H 0.2228 -0.5369 0.1209 0.058 Uiso 1 1 calc R . .
C3 C 0.2125(5) -0.4341(4) 0.2831(4) 0.0391(8) Uani 1 1 d . . .
C4 C 0.1720(7) -0.2972(5) 0.3329(4) 0.0535(11) Uani 1 1 d . . .
H4A H 0.1813 -0.2837 0.4173 0.064 Uiso 1 1 calc R . .
C5 C 0.1177(7) -0.1812(5) 0.2561(4) 0.0535(11) Uani 1 1 d . . .
H5A H 0.0908 -0.0902 0.2911 0.064 Uiso 1 1 calc R . .
C6 C 0.2737(5) -0.5599(4) 0.3611(4) 0.0411(9) Uani 1 1 d . . .
C7 C 0.3359(6) -0.6837(4) 0.5232(4) 0.0437(9) Uani 1 1 d . . .
C8 C 0.3364(7) -0.6262(6) 0.8511(5) 0.0637(13) Uani 1 1 d . . .
H8A H 0.3117 -0.5500 0.9031 0.076 Uiso 1 1 calc R . .
C9 C 0.3161(7) -0.5968(6) 0.7299(5) 0.0568(11) Uani 1 1 d . . .
H9A H 0.2790 -0.5033 0.7008 0.068 Uiso 1 1 calc R . .
C10 C 0.3523(5) -0.7095(5) 0.6524(4) 0.0448(10) Uani 1 1 d . . .
C11 C 0.4088(6) -0.8465(5) 0.7010(4) 0.0500(10) Uani 1 1 d . . .
H11A H 0.4350 -0.9245 0.6513 0.060 Uiso 1 1 calc R . .
C12 C 0.4251(7) -0.8645(6) 0.8241(5) 0.0579(12) Uani 1 1 d . . .
H12A H 0.4630 -0.9564 0.8561 0.069 Uiso 1 1 calc R . .
C13 C 0.1090(6) -0.1617(4) -0.2298(4) 0.0455(10) Uani 1 1 d . . .
N1 N 0.1017(5) -0.1919(4) 0.1345(3) 0.0426(8) Uani 1 1 d . . .
N2 N 0.3257(5) -0.6904(4) 0.3310(3) 0.0461(8) Uani 1 1 d . . .
N3 N 0.3669(5) -0.7720(4) 0.4371(3) 0.0485(9) Uani 1 1 d . . .
N4 N 0.3895(6) -0.7575(5) 0.8993(4) 0.0614(10) Uani 1 1 d . . .
N5 N 0.0894(5) -0.1141(4) -0.1383(4) 0.0541(9) Uani 1 1 d . . .
H2F H -0.264(10) -0.204(8) -0.149(8) 0.11(2) Uiso 1 1 d . . .
H2E H -0.292(9) -0.189(7) -0.026(7) 0.10(2) Uiso 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Mn1 N5 180.00(18) . 2 ?
N5 Mn1 O2 89.48(13) . . ?
N5 Mn1 O2 90.52(13) 2 . ?
N5 Mn1 O2 90.52(13) . 2 ?
N5 Mn1 O2 89.48(13) 2 2 ?
O2 Mn1 O2 180.00(12) . 2 ?
N5 Mn1 N1 89.74(14) . 2 ?
N5 Mn1 N1 90.26(14) 2 2 ?
O2 Mn1 N1 90.61(12) . 2 ?
O2 Mn1 N1 89.39(12) 2 2 ?
N5 Mn1 N1 90.26(14) . . ?
N5 Mn1 N1 89.74(14) 2 . ?
O2 Mn1 N1 89.39(12) . . ?
O2 Mn1 N1 90.61(12) 2 . ?
N1 Mn1 N1 180.00(9) 2 . ?
C6 O1 C7 102.8(3) . . ?
N1 C1 C2 123.2(4) . . ?
C1 C2 C3 119.7(4) . . ?
C2 C3 C4 117.6(4) . . ?
C2 C3 C6 120.8(3) . . ?
C4 C3 C6 121.5(4) . . ?
C5 C4 C3 119.3(4) . . ?
N1 C5 C4 123.8(4) . . ?
N2 C6 O1 112.2(4) . . ?
N2 C6 C3 129.0(4) . . ?
O1 C6 C3 118.7(3) . . ?
N3 C7 O1 112.2(3) . . ?
N3 C7 C10 130.3(4) . . ?
O1 C7 C10 117.6(3) . . ?
N4 C8 C9 124.2(5) . . ?
C8 C9 C10 118.2(5) . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 C7 120.6(4) . . ?
C11 C10 C7 120.8(4) . . ?
C12 C11 C10 118.7(4) . . ?
N4 C12 C11 123.3(5) . . ?
N5 C13 S1 178.7(4) . . ?
C5 N1 C1 116.4(4) . . ?
C5 N1 Mn1 124.4(3) . . ?
C1 N1 Mn1 119.2(3) . . ?
C6 N2 N3 107.1(3) . . ?
C7 N3 N2 105.7(3) . . ?
C12 N4 C8 117.1(4) . . ?
C13 N5 Mn1 165.9(4) . . ?
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 N5 2.142(3) . ?
Mn1 N5 2.142(3) 2 ?
Mn1 O2 2.214(3) . ?
Mn1 O2 2.214(3) 2 ?
Mn1 N1 2.345(3) 2 ?
Mn1 N1 2.345(3) . ?
S1 C13 1.607(4) . ?
O1 C6 1.346(4) . ?
O1 C7 1.376(5) . ?
C1 N1 1.352(5) . ?
C1 C2 1.375(6) . ?
C2 C3 1.377(5) . ?
C3 C4 1.385(6) . ?
C3 C6 1.464(6) . ?
C4 C5 1.378(6) . ?
C5 N1 1.334(5) . ?
C6 N2 1.297(5) . ?
C7 N3 1.298(5) . ?
C7 C10 1.459(5) . ?
C8 N4 1.335(7) . ?
C8 C9 1.373(7) . ?
C9 C10 1.379(6) . ?
C10 C11 1.390(6) . ?
C11 C12 1.377(6) . ?
C12 N4 1.326(6) . ?
C13 N5 1.152(5) . ?
N2 N3 1.395(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.3(7) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C1 C2 C3 C6 -177.8(4) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C6 C3 C4 C5 178.9(4) . . . . ?
C3 C4 C5 N1 -0.2(7) . . . . ?
C7 O1 C6 N2 -0.5(4) . . . . ?
C7 O1 C6 C3 178.6(3) . . . . ?
C2 C3 C6 N2 2.3(7) . . . . ?
C4 C3 C6 N2 -176.0(4) . . . . ?
C2 C3 C6 O1 -176.6(3) . . . . ?
C4 C3 C6 O1 5.0(6) . . . . ?
C6 O1 C7 N3 0.6(4) . . . . ?
C6 O1 C7 C10 -178.8(3) . . . . ?
N4 C8 C9 C10 0.1(8) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C8 C9 C10 C7 -179.0(4) . . . . ?
N3 C7 C10 C9 178.4(4) . . . . ?
O1 C7 C10 C9 -2.3(6) . . . . ?
N3 C7 C10 C11 0.0(6) . . . . ?
O1 C7 C10 C11 179.3(3) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C7 C10 C11 C12 178.9(4) . . . . ?
C10 C11 C12 N4 0.1(7) . . . . ?
C4 C5 N1 C1 -1.4(7) . . . . ?
C4 C5 N1 Mn1 177.7(4) . . . . ?
C2 C1 N1 C5 2.6(6) . . . . ?
C2 C1 N1 Mn1 -176.6(3) . . . . ?
N5 Mn1 N1 C5 167.7(3) . . . . ?
N5 Mn1 N1 C5 -12.3(3) 2 . . . ?
O2 Mn1 N1 C5 -102.9(3) . . . . ?
O2 Mn1 N1 C5 77.1(3) 2 . . . ?
N1 Mn1 N1 C5 105(100) 2 . . . ?
N5 Mn1 N1 C1 -13.2(3) . . . . ?
N5 Mn1 N1 C1 166.8(3) 2 . . . ?
O2 Mn1 N1 C1 76.2(3) . . . . ?
O2 Mn1 N1 C1 -103.8(3) 2 . . . ?
N1 Mn1 N1 C1 -76(100) 2 . . . ?
O1 C6 N2 N3 0.3(5) . . . . ?
C3 C6 N2 N3 -178.8(4) . . . . ?
O1 C7 N3 N2 -0.5(4) . . . . ?
C10 C7 N3 N2 178.9(4) . . . . ?
C6 N2 N3 C7 0.1(4) . . . . ?
C11 C12 N4 C8 -0.5(7) . . . . ?
C9 C8 N4 C12 0.4(7) . . . . ?
S1 C13 N5 Mn1 4(20) . . . . ?
N5 Mn1 N5 C13 167(100) 2 . . . ?
O2 Mn1 N5 C13 62.2(14) . . . . ?
O2 Mn1 N5 C13 -117.8(14) 2 . . . ?
N1 Mn1 N5 C13 -28.4(14) 2 . . . ?
N1 Mn1 N5 C13 151.6(14) . . . . ?
