#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:44:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179202 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/37/4313700.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_4313700
loop_
_publ_author_name
'En-Qing Gao'
'Shi-Qiang Bai'
'Yan-Feng Yue'
'Zhe-Ming Wang'
'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
;
 New One-Dimensional Azido-Bridged Manganese(II) Coordination Polymers
 Exhibiting Alternating Ferromagnetic-Antiferromagnetic Interactions:
 Structural and Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3642
_journal_page_last               3649
_journal_paper_doi               10.1021/ic0262987
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C13 H12 Mn N8'
_chemical_formula_weight         335.25
_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                97.598(2)
_cell_angle_beta                 99.091(2)
_cell_angle_gamma                101.330(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4692(2)
_cell_length_b                   9.9908(4)
_cell_length_c                   10.3615(4)
_cell_measurement_reflns_used    6216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     737.90(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            13540
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0414
_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)+(0.0430P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                2152
_reflns_number_total             3312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262987si20021223_061038_3.cif
_cod_data_source_block           3
_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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313700
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 0.20721(5) 0.61462(4) 0.49104(4) 0.04106(15) Uani 1 1 d . . .
N1 N 0.3273(3) 0.8304(2) 0.6123(2) 0.0448(5) Uani 1 1 d . . .
N2 N 0.1089(3) 0.77449(19) 0.36589(19) 0.0393(5) Uani 1 1 d . . .
N6 N 0.4012(3) 0.5994(2) 0.3557(2) 0.0563(6) Uani 1 1 d . . .
N7 N 0.5092(3) 0.5290(2) 0.35746(18) 0.0391(5) Uani 1 1 d . . .
N8 N 0.6153(3) 0.4579(3) 0.3541(2) 0.0615(7) Uani 1 1 d . . .
C1 C 0.4345(4) 0.8614(3) 0.7327(3) 0.0580(7) Uani 1 1 d . . .
H1A H 0.4718 0.7901 0.7713 0.070 Uiso 1 1 calc R . .
C2 C 0.4926(4) 0.9949(3) 0.8025(3) 0.0694(9) Uani 1 1 d . . .
H2A H 0.5654 1.0122 0.8870 0.083 Uiso 1 1 calc R . .
C3 C 0.4420(5) 1.1014(3) 0.7458(3) 0.0704(9) Uani 1 1 d . . .
H3A H 0.4809 1.1921 0.7909 0.084 Uiso 1 1 calc R . .
C4 C 0.3322(4) 1.0720(3) 0.6208(3) 0.0603(8) Uani 1 1 d . . .
H4A H 0.2958 1.1425 0.5801 0.072 Uiso 1 1 calc R . .
C5 C 0.2773(3) 0.9354(2) 0.5570(3) 0.0437(6) Uani 1 1 d . . .
C6 C 0.1625(4) 0.8997(2) 0.4250(3) 0.0470(6) Uani 1 1 d . . .
H6A H 0.1274 0.9697 0.3828 0.056 Uiso 1 1 calc R . .
C7 C 0.0057(3) 0.7439(2) 0.2331(2) 0.0405(6) Uani 1 1 d . . .
C8 C -0.0011(4) 0.8409(3) 0.1496(3) 0.0557(7) Uani 1 1 d . . .
H8A H 0.0605 0.9328 0.1797 0.067 Uiso 1 1 calc R . .
C9 C -0.0999(5) 0.8000(3) 0.0214(3) 0.0688(8) Uani 1 1 d . . .
H9A H -0.1052 0.8651 -0.0347 0.083 Uiso 1 1 calc R . .
C10 C -0.1910(4) 0.6639(3) -0.0244(3) 0.0620(8) Uani 1 1 d . . .
H10A H -0.2557 0.6380 -0.1114 0.074 Uiso 1 1 calc R . .
C11 C -0.1872(4) 0.5659(3) 0.0574(3) 0.0485(7) Uani 1 1 d . . .
C12 C -0.0858(3) 0.6072(2) 0.1861(2) 0.0439(6) Uani 1 1 d . . .
H12A H -0.0793 0.5418 0.2417 0.053 Uiso 1 1 calc R . .
C13 C -0.2865(4) 0.4159(3) 0.0097(3) 0.0650(8) Uani 1 1 d . . .
H13A H -0.3491 0.4047 -0.0807 0.098 Uiso 1 1 calc R . .
H13B H -0.3759 0.3896 0.0641 0.098 Uiso 1 1 calc R . .
H13C H -0.1977 0.3583 0.0154 0.098 Uiso 1 1 calc R . .
N3 N 0.0415(3) 0.3993(2) 0.4127(2) 0.0473(5) Uani 1 1 d . . .
N4 N 0.0940(3) 0.3010(2) 0.3665(2) 0.0446(5) Uani 1 1 d . . .
N5 N 0.1421(4) 0.2059(2) 0.3227(3) 0.0738(8) 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
_geom_angle_publ_flag
N6 Mn1 N8 91.79(9) . 2_666 ?
N6 Mn1 N3 166.14(9) . 2_566 ?
N8 Mn1 N3 97.02(8) 2_666 2_566 ?
N6 Mn1 N3 93.01(8) . . ?
N8 Mn1 N3 91.62(9) 2_666 . ?
N3 Mn1 N3 76.12(8) 2_566 . ?
N6 Mn1 N1 102.08(8) . . ?
N8 Mn1 N1 85.64(9) 2_666 . ?
N3 Mn1 N1 89.28(7) 2_566 . ?
N3 Mn1 N1 164.73(7) . . ?
N6 Mn1 N2 85.06(8) . . ?
N8 Mn1 N2 156.49(9) 2_666 . ?
N3 Mn1 N2 90.97(7) 2_566 . ?
N3 Mn1 N2 111.79(8) . . ?
N1 Mn1 N2 72.34(7) . . ?
N6 Mn1 Mn1 130.52(7) . 2_566 ?
N8 Mn1 Mn1 95.48(7) 2_666 2_566 ?
N3 Mn1 Mn1 38.07(5) 2_566 2_566 ?
N3 Mn1 Mn1 38.05(5) . 2_566 ?
N1 Mn1 Mn1 127.22(5) . 2_566 ?
N2 Mn1 Mn1 104.27(5) . 2_566 ?
N6 Mn1 Mn1 48.27(6) . 2_666 ?
N8 Mn1 Mn1 44.70(6) 2_666 2_666 ?
N3 Mn1 Mn1 136.96(6) 2_566 2_666 ?
N3 Mn1 Mn1 84.88(5) . 2_666 ?
N1 Mn1 Mn1 103.36(5) . 2_666 ?
N2 Mn1 Mn1 132.06(5) . 2_666 ?
Mn1 Mn1 Mn1 114.040(16) 2_566 2_666 ?
C1 N1 C5 117.7(2) . . ?
C1 N1 Mn1 126.70(19) . . ?
C5 N1 Mn1 115.59(16) . . ?
C6 N2 C7 119.9(2) . . ?
C6 N2 Mn1 113.79(17) . . ?
C7 N2 Mn1 126.29(14) . . ?
N7 N6 Mn1 126.51(18) . . ?
N8 N7 N6 177.4(3) . . ?
N7 N8 Mn1 133.20(19) . 2_666 ?
N1 C1 C2 122.9(3) . . ?
C3 C2 C1 119.3(3) . . ?
C2 C3 C4 118.9(3) . . ?
C3 C4 C5 118.7(3) . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 C6 116.8(2) . . ?
C4 C5 C6 120.6(2) . . ?
N2 C6 C5 121.4(2) . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 N2 123.8(2) . . ?
C12 C7 N2 116.7(2) . . ?
C9 C8 C7 119.4(3) . . ?
C10 C9 C8 120.8(3) . . ?
C9 C10 C11 120.7(3) . . ?
C10 C11 C12 118.3(2) . . ?
C10 C11 C13 121.8(3) . . ?
C12 C11 C13 119.9(3) . . ?
C7 C12 C11 121.3(2) . . ?
N4 N3 Mn1 124.07(16) . 2_566 ?
N4 N3 Mn1 128.31(17) . . ?
Mn1 N3 Mn1 103.88(8) 2_566 . ?
N5 N4 N3 179.1(3) . . ?
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 N6 2.182(2) . ?
Mn1 N8 2.207(2) 2_666 ?
Mn1 N3 2.233(2) 2_566 ?
Mn1 N3 2.234(2) . ?
Mn1 N1 2.280(2) . ?
Mn1 N2 2.341(2) . ?
Mn1 Mn1 3.5171(7) 2_566 ?
Mn1 Mn1 5.3105(7) 2_666 ?
N1 C1 1.334(3) . ?
N1 C5 1.347(3) . ?
N2 C6 1.274(3) . ?
N2 C7 1.429(3) . ?
N6 N7 1.169(3) . ?
N7 N8 1.165(3) . ?
N8 Mn1 2.207(2) 2_666 ?
C1 C2 1.381(4) . ?
C2 C3 1.368(5) . ?
C3 C4 1.381(4) . ?
C4 C5 1.387(3) . ?
C5 C6 1.454(4) . ?
C7 C8 1.385(4) . ?
C7 C12 1.386(3) . ?
C8 C9 1.380(4) . ?
C9 C10 1.379(4) . ?
C10 C11 1.379(4) . ?
C11 C12 1.391(3) . ?
C11 C13 1.514(3) . ?
N3 N4 1.198(3) . ?
N3 Mn1 2.233(2) 2_566 ?
N4 N5 1.144(3) . ?
