#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:44:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179202 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/37/4313702.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_4313702
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 H9 Cl Mn N8'
_chemical_formula_weight         355.66
_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                99.8150(16)
_cell_angle_beta                 97.3533(17)
_cell_angle_gamma                100.496(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5390(3)
_cell_length_b                   9.7950(4)
_cell_length_c                   10.5164(5)
_cell_measurement_reflns_used    11704
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      3.395
_cell_volume                     742.20(6)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0575
_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            13538
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         3.68
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.014(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   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0453
_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)+(0.0560P)²+0.1825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                2150
_reflns_number_total             3258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262987si20021223_061038_5.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'__diffrn_radiation_type' tag replaced with '_diffrn_radiation_type'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               4313702
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 0.20377(6) 0.61308(5) 0.48813(5) 0.0519(2) Uani 1 1 d . . .
N1 N 0.3191(3) 0.8373(3) 0.6062(3) 0.0564(6) Uani 1 1 d . . .
N2 N 0.1093(3) 0.7720(2) 0.3639(2) 0.0493(6) Uani 1 1 d . . .
N3 N 0.0379(4) 0.3947(3) 0.4103(3) 0.0595(7) Uani 1 1 d . . .
N4 N 0.0921(3) 0.2964(3) 0.3568(3) 0.0538(6) Uani 1 1 d . . .
N5 N 0.1424(5) 0.2012(3) 0.3054(4) 0.0877(10) Uani 1 1 d . . .
N6 N 0.3927(4) 0.5842(3) 0.3496(3) 0.0657(7) Uani 1 1 d . . .
N7 N 0.5096(3) 0.5213(3) 0.3591(2) 0.0493(6) Uani 1 1 d . . .
N8 N 0.6247(4) 0.4589(4) 0.3629(3) 0.0783(9) Uani 1 1 d . . .
C1 C 0.4190(5) 0.8721(4) 0.7239(3) 0.0714(9) Uani 1 1 d . . .
H1A H 0.4520 0.8003 0.7633 0.086 Uiso 1 1 calc R . .
C2 C 0.4769(5) 1.0109(4) 0.7915(4) 0.0830(12) Uani 1 1 d . . .
H2A H 0.5459 1.0308 0.8749 0.100 Uiso 1 1 calc R . .
C3 C 0.4322(6) 1.1182(4) 0.7351(4) 0.0805(11) Uani 1 1 d . . .
H3A H 0.4708 1.2123 0.7782 0.097 Uiso 1 1 calc R . .
C4 C 0.3275(5) 1.0826(3) 0.6116(3) 0.0675(9) Uani 1 1 d . . .
H4A H 0.2939 1.1528 0.5702 0.081 Uiso 1 1 calc R . .
C5 C 0.2732(4) 0.9416(3) 0.5503(3) 0.0506(7) Uani 1 1 d . . .
C6 C 0.1639(4) 0.9008(3) 0.4197(3) 0.0542(7) Uani 1 1 d . . .
H6A H 0.1337 0.9708 0.3766 0.065 Uiso 1 1 calc R . .
C7 C 0.0080(4) 0.7359(3) 0.2332(3) 0.0499(7) Uani 1 1 d . . .
C8 C 0.0043(5) 0.8305(4) 0.1496(3) 0.0723(10) Uani 1 1 d . . .
H8A H 0.0688 0.9237 0.1768 0.087 Uiso 1 1 calc R . .
C9 C -0.0956(6) 0.7852(5) 0.0257(4) 0.0877(12) Uani 1 1 d . . .
H9A H -0.0972 0.8487 -0.0307 0.105 Uiso 1 1 calc R . .
C10 C -0.1928(6) 0.6490(4) -0.0167(4) 0.0803(11) Uani 1 1 d . . .
H10A H -0.2607 0.6199 -0.1004 0.096 Uiso 1 1 calc R . .
C11 C -0.1876(5) 0.5566(4) 0.0670(3) 0.0664(9) Uani 1 1 d . . .
C12 C -0.0869(4) 0.5974(3) 0.1914(3) 0.0562(8) Uani 1 1 d . . .
H12A H -0.0831 0.5326 0.2464 0.067 Uiso 1 1 calc R . .
Cl1 Cl -0.30978(16) 0.38354(12) 0.01721(11) 0.0982(4) 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'
Cl Cl 0.1484 0.1585 '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 91.61(11) . 2_666 ?
N6 Mn1 N3 165.79(11) . 2_566 ?
N8 Mn1 N3 95.99(11) 2_666 2_566 ?
N6 Mn1 N3 91.72(11) . . ?
N8 Mn1 N3 92.22(12) 2_666 . ?
N3 Mn1 N3 76.03(11) 2_566 . ?
N6 Mn1 N1 103.63(11) . . ?
N8 Mn1 N1 86.59(11) 2_666 . ?
N3 Mn1 N1 88.84(10) 2_566 . ?
N3 Mn1 N1 164.63(10) . . ?
N6 Mn1 N2 85.11(9) . . ?
N8 Mn1 N2 157.05(12) 2_666 . ?
N3 Mn1 N2 92.39(9) 2_566 . ?
N3 Mn1 N2 110.56(9) . . ?
N1 Mn1 N2 72.23(9) . . ?
N6 Mn1 Mn1 129.29(8) . 2_566 ?
N8 Mn1 Mn1 95.20(9) 2_666 2_566 ?
N3 Mn1 Mn1 38.09(7) 2_566 2_566 ?
N3 Mn1 Mn1 37.94(7) . 2_566 ?
N1 Mn1 Mn1 126.88(7) . 2_566 ?
N2 Mn1 Mn1 104.46(6) . 2_566 ?
N6 Mn1 Mn1 48.73(7) . 2_666 ?
N8 Mn1 Mn1 43.32(8) 2_666 2_666 ?
N3 Mn1 Mn1 135.97(7) 2_566 2_666 ?
N3 Mn1 Mn1 87.71(7) . 2_666 ?
N1 Mn1 Mn1 101.70(7) . 2_666 ?
N2 Mn1 Mn1 131.60(6) . 2_666 ?
Mn1 Mn1 Mn1 115.47(2) 2_566 2_666 ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Mn1 126.5(2) . . ?
C5 N1 Mn1 115.47(19) . . ?
C6 N2 C7 119.8(2) . . ?
C6 N2 Mn1 113.81(19) . . ?
C7 N2 Mn1 126.27(17) . . ?
N4 N3 Mn1 127.2(2) . 2_566 ?
N4 N3 Mn1 125.9(2) . . ?
Mn1 N3 Mn1 103.97(11) 2_566 . ?
N5 N4 N3 179.3(3) . . ?
N7 N6 Mn1 125.7(2) . . ?
N8 N7 N6 177.2(3) . . ?
N7 N8 Mn1 137.5(3) . 2_666 ?
N1 C1 C2 122.9(4) . . ?
C3 C2 C1 119.6(3) . . ?
C2 C3 C4 117.8(3) . . ?
C3 C4 C5 119.5(3) . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 117.1(3) . . ?
C4 C5 C6 120.8(3) . . ?
N2 C6 C5 121.4(3) . . ?
C12 C7 C8 119.9(3) . . ?
C12 C7 N2 116.4(2) . . ?
C8 C7 N2 123.7(3) . . ?
C9 C8 C7 119.3(3) . . ?
C10 C9 C8 121.6(4) . . ?
C11 C10 C9 118.5(3) . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 Cl1 119.8(3) . . ?
C12 C11 Cl1 118.5(3) . . ?
C11 C12 C7 119.0(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 2.184(3) . ?
Mn1 N8 2.194(3) 2_666 ?
Mn1 N3 2.223(3) 2_566 ?
Mn1 N3 2.231(3) . ?
Mn1 N1 2.285(3) . ?
Mn1 N2 2.344(2) . ?
Mn1 Mn1 3.5093(9) 2_566 ?
Mn1 Mn1 5.3317(9) 2_666 ?
N1 C1 1.319(4) . ?
N1 C5 1.338(4) . ?
N2 C6 1.265(4) . ?
N2 C7 1.437(4) . ?
N3 N4 1.194(3) . ?
N3 Mn1 2.223(3) 2_566 ?
N4 N5 1.147(4) . ?
N6 N7 1.167(3) . ?
N7 N8 1.149(4) . ?
N8 Mn1 2.194(3) 2_666 ?
C1 C2 1.385(5) . ?
C2 C3 1.365(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.383(4) . ?
C5 C6 1.458(4) . ?
C7 C12 1.381(4) . ?
C7 C8 1.383(4) . ?
C8 C9 1.376(5) . ?
C9 C10 1.369(5) . ?
C10 C11 1.368(5) . ?
C11 C12 1.381(4) . ?
C11 Cl1 1.732(3) . ?
