#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:16:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178892 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/21/4112167.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_4112167
loop_
_publ_author_name
'En-Qing Gao'
'Yan-Feng Yue'
'Shi-Qiang Bai'
'Zheng He'
'Chun-Hua Yan'
_publ_contact_author_address
;
State Key Lab of Rare Earth Materials Chemistry and Applications & 
PKU-HKU Joint Lab on Rare Earth Materials and Bioinorganic Chemistry, 
College of Chemistry and Molecular Engineering, 
Peking University, 
Beijing 100871, 
China
;
_publ_contact_author_email       chyan@chem.pku.edu.cn
_publ_contact_author_fax         86-(10)-62754179
_publ_contact_author_name        'Prof. Chun-Hua Yan'
_publ_contact_author_phone       86-(10)-62754179
_publ_section_title
;
 From Achiral Ligands to Chiral Coordination Polymers: Spontaneous
 Resolution, Weak Ferromagnetism, and Topological Ferrimagnetism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1419
_journal_page_last               1429
_journal_paper_doi               10.1021/ja039104a
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C12 H10 Mn2 N16'
_chemical_formula_weight         488.24
_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                79.182(2)
_cell_angle_beta                 69.414(2)
_cell_angle_gamma                80.472(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8074(10)
_cell_length_b                   9.9501(10)
_cell_length_c                   10.6064(11)
_cell_measurement_reflns_used    2880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.219
_cell_measurement_theta_min      2.231
_cell_volume                     946.12(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_detector_area_resol_mean 15X15microns
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Bruker smart apex-CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8906
_diffrn_reflns_theta_full        33.38
_diffrn_reflns_theta_max         33.38
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.782857
_exptl_absorpt_correction_type   ' SADABS '
_exptl_absorpt_process_details
;
Bruker/Siemens area detector absorption and other corrections - V2.03
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       ' tabular '
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0497
_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)+(0.0722P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                4015
_reflns_number_total             6490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039104asi20031017_103420_1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value ' triclinic ' changed to 'triclinic'
according to the built-in table from CIF Core 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               4112167
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
Mn1 Mn 0.02250(4) 0.58183(4) 0.11613(4) 0.03973(12) Uani 1 1 d .
Mn2 Mn 0.10533(4) 0.01565(4) 0.32928(4) 0.03798(12) Uani 1 1 d .
N1 N -0.1432(2) 0.6153(2) 0.3218(2) 0.0427(5) Uani 1 1 d .
N2 N 0.0322(2) 0.3802(2) 0.2762(2) 0.0416(5) Uani 1 1 d .
N3 N 0.1333(2) 0.2595(2) 0.2672(2) 0.0414(5) Uani 1 1 d .
N4 N 0.3465(2) 0.0457(2) 0.2247(2) 0.0427(5) Uani 1 1 d .
N5 N -0.0359(4) 0.7885(3) 0.0333(3) 0.0787(9) Uani 1 1 d .
N6 N -0.0328(2) 0.8668(2) -0.0620(2) 0.0434(5) Uani 1 1 d .
N7 N -0.0334(3) 0.9509(3) -0.1526(3) 0.0634(7) Uani 1 1 d .
N8 N 0.1541(3) 0.4932(3) -0.0658(2) 0.0553(6) Uani 1 1 d .
N9 N 0.2813(3) 0.4611(3) -0.1123(3) 0.0573(6) Uani 1 1 d .
N10 N 0.4036(4) 0.4268(5) -0.1565(4) 0.1025(12) Uani 1 1 d .
N11 N -0.1234(2) 0.0208(2) 0.4649(2) 0.0465(5) Uani 1 1 d .
N12 N -0.2278(3) 0.0660(3) 0.4316(3) 0.0587(6) Uani 1 1 d .
N13 N -0.3269(4) 0.1066(5) 0.3987(4) 0.1153(15) Uani 1 1 d .
N14 N 0.1629(3) -0.2019(2) 0.3113(3) 0.0567(6) Uani 1 1 d .
N15 N 0.1829(2) -0.2784(2) 0.2338(2) 0.0433(5) Uani 1 1 d .
N16 N 0.2039(3) -0.3577(3) 0.1589(3) 0.0551(6) Uani 1 1 d .
H1A H 0.2919 -0.3927 0.1201 0.066 Uiso 1 1 calc R
H2A H -0.4049 0.8269 0.4818 0.066 Uiso 1 1 d R
H3A H -0.4767 0.6284 0.6280 0.066 Uiso 1 1 d R
H4A H -0.3281 0.4216 0.5873 0.066 Uiso 1 1 d R
H6A H -0.0947 0.2956 0.4455 0.066 Uiso 1 1 d R
H7A H 0.2812 0.3766 0.1625 0.066 Uiso 1 1 d R
H9A H 0.5463 0.2942 0.0758 0.066 Uiso 1 1 d R
H10A H 0.7321 0.1121 0.0409 0.066 Uiso 1 1 d R
H11A H 0.6700 -0.1093 0.1194 0.066 Uiso 1 1 d R
H12A H 0.4312 -0.1454 0.2345 0.066 Uiso 1 1 d R
C1 C -0.2248(3) 0.7352(3) 0.3494(3) 0.0557(7) Uani 1 1 d .
C2 C -0.3484(4) 0.7416(4) 0.4642(3) 0.0650(9) Uani 1 1 d .
C3 C -0.3894(4) 0.6243(4) 0.5523(3) 0.0654(9) Uani 1 1 d .
C4 C -0.3033(3) 0.5016(3) 0.5270(3) 0.0600(8) Uani 1 1 d .
C5 C -0.1811(3) 0.5002(3) 0.4117(3) 0.0459(6) Uani 1 1 d .
C6 C -0.0776(3) 0.3752(3) 0.3841(3) 0.0483(6) Uani 1 1 d .
C7 C 0.2638(3) 0.2855(3) 0.1985(3) 0.0443(6) Uani 1 1 d .
C8 C 0.3837(3) 0.1743(3) 0.1760(3) 0.0429(6) Uani 1 1 d .
C9 C 0.5260(3) 0.2031(3) 0.1074(3) 0.0569(8) Uani 1 1 d .
C10 C 0.6368(3) 0.0950(4) 0.0859(4) 0.0629(8) Uani 1 1 d .
C11 C 0.5999(3) -0.0357(4) 0.1330(3) 0.0598(8) Uani 1 1 d .
C12 C 0.4559(3) -0.0562(3) 0.2015(3) 0.0525(7) 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'
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
N5 Mn1 N8 101.71(11) . .
N5 Mn1 N16 92.41(12) . 1_565
N8 Mn1 N16 96.50(9) . 1_565
N5 Mn1 N8 90.40(12) . 2_565
N8 Mn1 N8 80.09(10) . 2_565
N16 Mn1 N8 175.97(9) 1_565 2_565
N5 Mn1 N1 90.41(10) . .
N8 Mn1 N1 163.24(9) . .
N16 Mn1 N1 94.49(9) 1_565 .
N8 Mn1 N1 88.38(8) 2_565 .
N5 Mn1 N2 160.67(10) . .
N8 Mn1 N2 97.53(9) . .
N16 Mn1 N2 87.27(9) 1_565 .
N8 Mn1 N2 91.04(9) 2_565 .
N1 Mn1 N2 70.36(7) . .
N14 Mn2 N7 90.65(10) . 2_565
N14 Mn2 N11 102.00(10) . .
N7 Mn2 N11 90.38(10) 2_565 .
N14 Mn2 N11 90.98(9) . 2_556
N7 Mn2 N11 166.62(10) 2_565 2_556
N11 Mn2 N11 76.29(10) . 2_556
N14 Mn2 N4 88.38(9) . .
N7 Mn2 N4 99.91(10) 2_565 .
N11 Mn2 N4 165.35(8) . .
N11 Mn2 N4 93.40(8) 2_556 .
N14 Mn2 N3 155.95(9) . .
N7 Mn2 N3 82.74(9) 2_565 .
N11 Mn2 N3 101.14(8) . .
N11 Mn2 N3 100.79(8) 2_556 .
N4 Mn2 N3 70.19(7) . .
C1 N1 C5 118.4(2) . .
C1 N1 Mn1 124.04(19) . .
C5 N1 Mn1 116.14(16) . .
C6 N2 N3 114.1(2) . .
C6 N2 Mn1 114.37(17) . .
N3 N2 Mn1 131.30(15) . .
C7 N3 N2 112.0(2) . .
C7 N3 Mn2 113.97(16) . .
N2 N3 Mn2 133.43(16) . .
C12 N4 C8 116.4(2) . .
C12 N4 Mn2 124.81(19) . .
C8 N4 Mn2 118.71(16) . .
N6 N5 Mn1 147.7(3) . .
N5 N6 N7 176.1(3) . .
N6 N7 Mn2 138.4(2) . 2_565
N9 N8 Mn1 132.3(2) . .
N9 N8 Mn1 125.7(2) . 2_565
Mn1 N8 Mn1 99.91(10) . 2_565
N10 N9 N8 178.4(4) . .
N12 N11 Mn2 125.4(2) . .
N12 N11 Mn2 128.6(2) . 2_556
Mn2 N11 Mn2 103.71(10) . 2_556
N13 N12 N11 178.5(4) . .
N15 N14 Mn2 140.5(2) . .
N16 N15 N14 178.1(3) . .
N15 N16 Mn1 120.73(19) . 1_545
N1 C1 C2 121.2(3) . .
C3 C2 C1 120.1(3) . .
C2 C3 C4 118.9(3) . .
C3 C4 C5 118.9(3) . .
N1 C5 C4 122.3(2) . .
N1 C5 C6 115.8(2) . .
C4 C5 C6 121.7(3) . .
N2 C6 C5 118.8(2) . .
N3 C7 C8 120.3(2) . .
N4 C8 C9 123.2(2) . .
N4 C8 C7 116.4(2) . .
C9 C8 C7 120.4(2) . .
C8 C9 C10 118.9(3) . .
C11 C10 C9 118.3(3) . .
C10 C11 C12 119.4(3) . .
N4 C12 C11 123.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N5 2.148(3) .
Mn1 N8 2.162(2) .
Mn1 N16 2.181(2) 1_565
Mn1 N8 2.252(2) 2_565
Mn1 N1 2.261(2) .
Mn1 N2 2.386(2) .
Mn2 N14 2.172(2) .
Mn2 N7 2.177(3) 2_565
Mn2 N11 2.197(2) .
Mn2 N11 2.210(2) 2_556
Mn2 N4 2.276(2) .
Mn2 N3 2.426(2) .
N1 C1 1.341(3) .
N1 C5 1.357(3) .
N2 C6 1.265(3) .
N2 N3 1.420(3) .
N3 C7 1.273(3) .
N4 C12 1.337(3) .
N4 C8 1.346(3) .
N5 N6 1.149(3) .
N6 N7 1.150(3) .
N7 Mn2 2.177(3) 2_565
N8 N9 1.182(3) .
N8 Mn1 2.252(2) 2_565
N9 N10 1.142(4) .
N11 N12 1.191(3) .
N11 Mn2 2.210(2) 2_556
N12 N13 1.134(4) .
N14 N15 1.168(3) .
N15 N16 1.168(3) .
N16 Mn1 2.181(2) 1_545
C1 C2 1.386(4) .
C2 C3 1.370(5) .
C3 C4 1.378(4) .
C4 C5 1.379(4) .
C5 C6 1.475(3) .
C7 C8 1.461(3) .
C8 C9 1.378(4) .
C9 C10 1.386(4) .
C10 C11 1.362(5) .
C11 C12 1.372(4) .
