#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500379.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_4500379
loop_
_publ_author_name
'Li, Guo-Bi'
'Liu, Jun-Min'
'Cai, Yue-Peng'
'Su, Cheng-Yong'
_publ_section_title
;
 Structural Diversity of a Series of Mn(II), Cd(II), and Co(II) Complexes
 with Pyridine Donor Diimide Ligands
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2763
_journal_paper_doi               10.1021/cg1014913
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C28 H30 Mn N6 O8 S2'
_chemical_formula_weight         697.64
_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                103.094(8)
_cell_angle_beta                 101.379(10)
_cell_angle_gamma                91.071(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1978(10)
_cell_length_b                   7.8299(8)
_cell_length_c                   14.7824(14)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.5483
_cell_measurement_theta_min      3.1284
_cell_volume                     793.74(16)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_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      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Oxfor Germini Sl Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4320
_diffrn_reflns_theta_full        59.95
_diffrn_reflns_theta_max         59.95
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    5.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             361
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2241P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2667
_reflns_number_gt                1869
_reflns_number_total             2278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1014913_si_001.cif
_cod_data_source_block           1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500379
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
C11 C 1.4141(7) -1.1771(8) 0.9692(3) 0.0291(12) Uani 1 1 d .
O4 O 0.4521(6) -0.6571(7) 0.6880(3) 0.0525(12) Uani 1 1 d D
C6 C 0.9060(7) -0.7808(8) 0.8772(4) 0.0344(12) Uani 1 1 d .
H6A H 0.8769 -0.6834 0.9247 0.041 Uiso 1 1 calc R
H6B H 0.8049 -0.8724 0.8631 0.041 Uiso 1 1 calc R
C14 C 1.2556(9) -0.1610(9) 0.6575(4) 0.0462(6) Uani 1 1 d .
C3 C 0.9152(7) -0.7199(7) 0.7880(3) 0.0297(12) Uani 1 1 d .
C8 C 1.3145(7) -1.0336(7) 0.9567(3) 0.0300(12) Uani 1 1 d .
C5 C 0.9275(8) -0.4871(8) 0.7085(4) 0.0345(13) Uani 1 1 d .
H5A H 0.9265 -0.3677 0.7103 0.041 Uiso 1 1 calc R
C9 C 1.3959(7) -0.8613(7) 0.9870(3) 0.0309(12) Uani 1 1 d .
C4 C 0.9145(7) -0.5415(7) 0.7896(4) 0.0328(12) Uani 1 1 d .
H4A H 0.9055 -0.4599 0.8448 0.039 Uiso 1 1 calc R
C10 C 1.2463(7) -0.7397(7) 0.9625(3) 0.0286(12) Uani 1 1 d .
C2 C 0.9280(8) -0.8347(7) 0.7047(4) 0.0353(13) Uani 1 1 d .
H2A H 0.9286 -0.9547 0.7014 0.042 Uiso 1 1 calc R
C7 C 1.1106(8) -1.0248(7) 0.9103(3) 0.0324(13) Uani 1 1 d .
C1 C 0.9401(8) -0.7726(9) 0.6255(4) 0.0453(11) Uani 1 1 d .
H1A H 0.9476 -0.8524 0.5694 0.054 Uiso 1 1 calc R
C12 C 1.3696(9) -0.7303(11) 0.4573(5) 0.063(2) Uani 1 1 d .
H12A H 1.4858 -0.7604 0.4928 0.094 Uiso 1 1 calc R
H12B H 1.3978 -0.6666 0.4127 0.094 Uiso 1 1 calc R
H12C H 1.2928 -0.8357 0.4237 0.094 Uiso 1 1 calc R
H11 H 1.361(8) -1.280(9) 0.952(5) 0.037(16) Uiso 1 1 d .
O2 O 1.2573(5) -0.5810(5) 0.9793(3) 0.0369(10) Uani 1 1 d .
O1 O 0.9881(5) -1.1424(5) 0.8778(3) 0.0407(10) Uani 1 1 d .
C13 C 0.4347(9) -0.5392(9) 0.7746(4) 0.0453(11) Uani 1 1 d .
O3 O 1.2699(6) -0.6246(7) 0.5200(3) 0.0504(12) Uani 1 1 d .
N2 N 1.0854(6) -0.8479(6) 0.9148(3) 0.0293(10) Uani 1 1 d .
N1 N 0.9414(6) -0.5995(6) 0.6271(3) 0.0329(11) Uani 1 1 d .
N3 N 1.1427(7) -0.2549(7) 0.5991(3) 0.0462(6) Uani 1 1 d .
S S 1.4150(2) -0.0361(2) 0.73924(10) 0.0462(6) Uani 1 1 d .
Mn Mn 1.0000 -0.5000 0.5000 0.0314(6) Uani 1 2 d S
H15 H 1.327(12) -0.641(12) 0.570(7) 0.08(3) Uiso 1 1 d .
H13C H 0.457(10) -0.425(10) 0.769(6) 0.08(3) Uiso 1 1 d D
H13B H 0.299(7) -0.549(11) 0.787(6) 0.09(3) Uiso 1 1 d D
H13A H 0.515(8) -0.566(10) 0.828(6) 0.07(2) Uiso 1 1 d D
H16 H 0.435(14) -0.772(8) 0.693(8) 0.10(3) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
C8 C11 C9 114.8(6) . 2_837
C8 C11 H11 121(4) . .
C9 C11 H11 124(4) 2_837 .
C13 O4 H16 110(7) . .
N2 C6 C3 111.2(4) . .
N2 C6 H6A 109.4 . .
C3 C6 H6A 109.4 . .
N2 C6 H6B 109.4 . .
C3 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
N3 C14 S 178.3(6) . .
C2 C3 C4 118.0(4) . .
C2 C3 C6 122.2(5) . .
C4 C3 C6 119.8(5) . .
C11 C8 C9 123.0(5) . .
C11 C8 C7 129.6(5) . .
C9 C8 C7 107.3(5) . .
N1 C5 C4 122.7(5) . .
N1 C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
C11 C9 C8 122.2(5) 2_837 .
C11 C9 C10 129.4(5) 2_837 .
C8 C9 C10 108.3(5) . .
C5 C4 C3 119.3(5) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
O2 C10 N2 125.6(4) . .
O2 C10 C9 129.0(5) . .
N2 C10 C9 105.4(4) . .
C3 C2 C1 120.2(5) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
O1 C7 N2 125.3(5) . .
O1 C7 C8 129.0(5) . .
N2 C7 C8 105.7(5) . .
N1 C1 C2 122.0(5) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
O3 C12 H12A 109.5 . .
O3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O4 C13 H13C 108(5) . .
O4 C13 H13B 111(5) . .
H13C C13 H13B 107(5) . .
O4 C13 H13A 112(5) . .
H13C C13 H13A 114(6) . .
H13B C13 H13A 105(6) . .
C12 O3 Mn 133.6(4) . .
C12 O3 H15 100(6) . .
Mn O3 H15 125(6) . .
C10 N2 C7 113.2(4) . .
C10 N2 C6 123.0(4) . .
C7 N2 C6 123.7(4) . .
C5 N1 C1 117.9(4) . .
C5 N1 Mn 121.2(4) . .
C1 N1 Mn 120.6(3) . .
C14 N3 Mn 160.1(5) . .
O3 Mn O3 180.000(1) 2_746 .
O3 Mn N3 89.07(19) 2_746 2_746
O3 Mn N3 90.93(19) . 2_746
O3 Mn N3 90.93(19) 2_746 .
O3 Mn N3 89.07(19) . .
N3 Mn N3 180.0(3) 2_746 .
O3 Mn N1 86.71(15) 2_746 2_746
O3 Mn N1 93.29(15) . 2_746
N3 Mn N1 89.56(17) 2_746 2_746
N3 Mn N1 90.44(17) . 2_746
O3 Mn N1 93.29(15) 2_746 .
O3 Mn N1 86.71(15) . .
N3 Mn N1 90.44(17) 2_746 .
N3 Mn N1 89.56(17) . .
N1 Mn N1 180.000(1) 2_746 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C8 1.372(8) .
C11 C9 1.389(8) 2_837
C11 H11 0.84(7) .
O4 C13 1.428(8) .
O4 H16 0.93(5) .
C6 N2 1.458(7) .
C6 C3 1.513(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C14 N3 1.166(8) .
C14 S 1.614(7) .
C3 C2 1.371(8) .
C3 C4 1.391(8) .
C8 C9 1.399(8) .
C8 C7 1.502(7) .
C5 N1 1.342(7) .
C5 C4 1.379(8) .
C5 H5A 0.9300 .
C9 C11 1.389(8) 2_837
C9 C10 1.496(7) .
C4 H4A 0.9300 .
C10 O2 1.209(7) .
C10 N2 1.388(7) .
C2 C1 1.382(8) .
C2 H2A 0.9300 .
C7 O1 1.207(7) .
C7 N2 1.389(7) .
C1 N1 1.350(8) .
C1 H1A 0.9300 .
C12 O3 1.413(8) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13C 0.93(6) .
C13 H13B 1.03(6) .
C13 H13A 0.95(6) .
O3 Mn 2.188(4) .
O3 H15 0.82(10) .
N1 Mn 2.298(4) .
N3 Mn 2.223(5) .
Mn O3 2.188(4) 2_746
Mn N3 2.223(5) 2_746
Mn N1 2.298(4) 2_746
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
O3 H15 O4 0.82(10) 1.83(10) 2.640(6) 175(10) 1_655
O4 H16 S 0.93(5) 2.33(5) 3.243(5) 168(9) 1_445
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_4
N2 C6 C3 C2 68.2(6) . .
N2 C6 C3 C4 -110.5(5) . .
C9 C11 C8 C9 -1.2(7) 2_837 .
C9 C11 C8 C7 178.2(4) 2_837 .
C11 C8 C9 C11 1.2(8) . 2_837
C7 C8 C9 C11 -178.2(4) . 2_837
C11 C8 C9 C10 -179.6(4) . .
C7 C8 C9 C10 1.0(5) . .
N1 C5 C4 C3 -0.2(8) . .
C2 C3 C4 C5 -0.3(7) . .
C6 C3 C4 C5 178.5(5) . .
C11 C9 C10 O2 -3.5(8) 2_837 .
C8 C9 C10 O2 177.4(5) . .
C11 C9 C10 N2 176.5(5) 2_837 .
C8 C9 C10 N2 -2.6(5) . .
C4 C3 C2 C1 0.1(8) . .
C6 C3 C2 C1 -178.6(5) . .
C11 C8 C7 O1 3.7(9) . .
C9 C8 C7 O1 -176.8(5) . .
C11 C8 C7 N2 -178.4(5) . .
C9 C8 C7 N2 1.0(5) . .
C3 C2 C1 N1 0.6(8) . .
O2 C10 N2 C7 -176.6(5) . .
C9 C10 N2 C7 3.4(5) . .
O2 C10 N2 C6 0.8(7) . .
C9 C10 N2 C6 -179.2(4) . .
O1 C7 N2 C10 175.1(5) . .
C8 C7 N2 C10 -2.8(5) . .
O1 C7 N2 C6 -2.3(7) . .
C8 C7 N2 C6 179.8(4) . .
C3 C6 N2 C10 75.0(6) . .
C3 C6 N2 C7 -107.8(5) . .
C4 C5 N1 C1 0.9(8) . .
C4 C5 N1 Mn -172.2(4) . .
C2 C1 N1 C5 -1.0(8) . .
C2 C1 N1 Mn 172.1(4) . .
S C14 N3 Mn -13(20) . .
C12 O3 Mn O3 116(100) . 2_746
C12 O3 Mn N3 45.3(7) . 2_746
C12 O3 Mn N3 -134.7(7) . .
C12 O3 Mn N1 -44.3(7) . 2_746
C12 O3 Mn N1 135.7(7) . .
C14 N3 Mn O3 163.1(14) . 2_746
C14 N3 Mn O3 -16.9(14) . .
C14 N3 Mn N3 56(100) . 2_746
C14 N3 Mn N1 -110.2(14) . 2_746
C14 N3 Mn N1 69.8(14) . .
C5 N1 Mn O3 -64.8(4) . 2_746
C1 N1 Mn O3 122.2(4) . 2_746
C5 N1 Mn O3 115.2(4) . .
C1 N1 Mn O3 -57.8(4) . .
C5 N1 Mn N3 -153.9(4) . 2_746
C1 N1 Mn N3 33.2(4) . 2_746
C5 N1 Mn N3 26.1(4) . .
C1 N1 Mn N3 -146.8(4) . .
C5 N1 Mn N1 162(100) . 2_746
C1 N1 Mn N1 -11(100) . 2_746
