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#$Date: 2016-03-23 02:40:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179198 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/36/4313698.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_4313698
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            'C12 H10 Mn N8'
_chemical_formula_weight         321.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4536(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6732(2)
_cell_length_b                   10.1040(3)
_cell_length_c                   17.9135(7)
_cell_measurement_reflns_used    37664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     1373.74(8)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24067
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.967
_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    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0442
_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)+(0.0330P)²+0.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                2309
_reflns_number_total             3128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262987si20021223_061038_1.cif
_cod_data_source_block           1
_cod_database_code               4313698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.32851(5) 0.89935(4) 0.01229(2) 0.03802(14) Uani 1 1 d . . .
N1 N 0.4831(3) 0.7863(2) 0.10999(13) 0.0405(5) Uani 1 1 d . . .
N2 N 0.2853(3) 0.6744(2) -0.01409(13) 0.0403(5) Uani 1 1 d . . .
N3 N 0.4474(3) 1.0912(2) 0.05411(13) 0.0427(5) Uani 1 1 d . . .
N4 N 0.3588(3) 1.1864(2) 0.06340(13) 0.0416(5) Uani 1 1 d . . .
N5 N 0.2768(4) 1.2772(3) 0.07380(19) 0.0723(9) Uani 1 1 d . . .
N6 N 0.1231(4) 0.9047(3) 0.08783(16) 0.0673(8) Uani 1 1 d . . .
N7 N -0.0122(3) 0.9596(2) 0.08152(12) 0.0420(5) Uani 1 1 d . . .
N8 N -0.1478(3) 1.0124(3) 0.07887(14) 0.0563(7) Uani 1 1 d . . .
C1 C 0.5785(4) 0.8376(3) 0.17048(17) 0.0493(7) Uani 1 1 d . . .
H1A H 0.6069 0.9271 0.1700 0.059 Uiso 1 1 calc R . .
C2 C 0.6386(4) 0.7642(3) 0.23497(18) 0.0558(8) Uani 1 1 d . . .
H2A H 0.7052 0.8040 0.2765 0.067 Uiso 1 1 calc R . .
C3 C 0.5974(4) 0.6319(3) 0.23593(18) 0.0568(8) Uani 1 1 d . . .
H3A H 0.6340 0.5805 0.2784 0.068 Uiso 1 1 calc R . .
C4 C 0.5006(4) 0.5767(3) 0.17241(17) 0.0536(8) Uani 1 1 d . . .
H4A H 0.4721 0.4872 0.1712 0.064 Uiso 1 1 calc R . .
C5 C 0.4465(3) 0.6568(3) 0.11066(16) 0.0411(6) Uani 1 1 d . . .
C6 C 0.3462(4) 0.6010(3) 0.04129(16) 0.0445(6) Uani 1 1 d . . .
H6A H 0.3271 0.5102 0.0380 0.053 Uiso 1 1 calc R . .
C7 C 0.1935(4) 0.6150(3) -0.08045(16) 0.0453(7) Uani 1 1 d . . .
C8 C 0.1095(4) 0.4925(3) -0.08106(17) 0.0502(7) Uani 1 1 d . . .
H8A H 0.1121 0.4450 -0.0365 0.060 Uiso 1 1 calc R . .
C9 C 0.0226(4) 0.4421(4) -0.1477(2) 0.0624(9) Uani 1 1 d . . .
H9A H -0.0344 0.3609 -0.1478 0.075 Uiso 1 1 calc R . .
C10 C 0.0196(5) 0.5102(4) -0.2134(2) 0.0735(11) Uani 1 1 d . . .
H10A H -0.0401 0.4755 -0.2581 0.088 Uiso 1 1 calc R . .
C11 C 0.1047(6) 0.6301(4) -0.2141(2) 0.0738(11) Uani 1 1 d . . .
H11A H 0.1058 0.6749 -0.2594 0.089 Uiso 1 1 calc R . .
C12 C 0.1880(5) 0.6838(3) -0.14782(18) 0.0598(9) Uani 1 1 d . . .
H12A H 0.2409 0.7666 -0.1481 0.072 Uiso 1 1 calc R . .
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
N8 Mn1 N6 90.92(10) 3_575 . ?
N8 Mn1 N3 94.62(10) 3_575 . ?
N6 Mn1 N3 93.78(10) . . ?
N8 Mn1 N3 92.21(9) 3_575 3_675 ?
N6 Mn1 N3 173.55(10) . 3_675 ?
N3 Mn1 N3 80.35(9) . 3_675 ?
N8 Mn1 N1 171.29(9) 3_575 . ?
N6 Mn1 N1 83.12(9) . . ?
N3 Mn1 N1 92.12(8) . . ?
N3 Mn1 N1 94.36(8) 3_675 . ?
N8 Mn1 N2 101.02(10) 3_575 . ?
N6 Mn1 N2 93.14(10) . . ?
N3 Mn1 N2 162.78(8) . . ?
N3 Mn1 N2 91.79(8) 3_675 . ?
N1 Mn1 N2 73.09(8) . . ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Mn1 126.69(19) . . ?
C5 N1 Mn1 114.32(18) . . ?
C6 N2 C7 119.1(2) . . ?
C6 N2 Mn1 112.62(19) . . ?
C7 N2 Mn1 128.18(17) . . ?
N4 N3 Mn1 122.07(19) . . ?
N4 N3 Mn1 122.32(18) . 3_675 ?
Mn1 N3 Mn1 99.65(9) . 3_675 ?
N5 N4 N3 178.5(3) . . ?
N7 N6 Mn1 130.7(2) . . ?
N8 N7 N6 176.6(3) . . ?
N7 N8 Mn1 133.4(2) . 3_575 ?
N1 C1 C2 123.2(3) . . ?
C3 C2 C1 118.7(3) . . ?
C2 C3 C4 118.6(3) . . ?
C3 C4 C5 119.0(3) . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 116.8(2) . . ?
C4 C5 C6 120.5(3) . . ?
N2 C6 C5 121.4(2) . . ?
C12 C7 C8 118.9(3) . . ?
C12 C7 N2 117.6(3) . . ?
C8 C7 N2 123.6(3) . . ?
C9 C8 C7 120.0(3) . . ?
C10 C9 C8 120.5(3) . . ?
C9 C10 C11 120.3(3) . . ?
C12 C11 C10 120.0(3) . . ?
C11 C12 C7 120.3(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 N8 2.172(2) 3_575 ?
Mn1 N6 2.224(3) . ?
Mn1 N3 2.225(2) . ?
Mn1 N3 2.232(2) 3_675 ?
Mn1 N1 2.273(2) . ?
Mn1 N2 2.335(2) . ?
N1 C1 1.321(4) . ?
N1 C5 1.338(3) . ?
N2 C6 1.271(3) . ?
N2 C7 1.423(3) . ?
N3 N4 1.203(3) . ?
N3 Mn1 2.232(2) 3_675 ?
N4 N5 1.143(3) . ?
N6 N7 1.168(3) . ?
N7 N8 1.164(3) . ?
N8 Mn1 2.172(2) 3_575 ?
C1 C2 1.393(4) . ?
C2 C3 1.375(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.474(4) . ?
C7 C12 1.388(4) . ?
C7 C8 1.394(4) . ?
C8 C9 1.376(4) . ?
C9 C10 1.361(5) . ?
C10 C11 1.378(5) . ?
C11 C12 1.374(5) . ?
