#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:20:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179964 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/58/7025838.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_7025838
loop_
_publ_author_name
'Escuer, Albert'
'Mautner, Franz A.'
'Sodin, Beate'
'Goher, Mohamed A. S.'
'Vicente, Ramon'
_publ_section_title
;
 Topologic ferrimagnetism in cobalt(II)-azido chains.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4482
_journal_page_last               4484
_journal_paper_doi               10.1039/c0dt00019a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C14 H18 Co N8'
_chemical_formula_sum            'C14 H18 Co N8'
_chemical_formula_weight         357.29
_chemical_name_common            (Co(3,5-lut)2(N3)2)n
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.317(4)
_cell_length_b                   7.462(3)
_cell_length_c                   16.550(5)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      5.2
_cell_volume                     1601.1(10)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3844
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '2 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       irregular
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0443
_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)+(0.0100P)²+0.5115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0965
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                2152
_reflns_number_total             2952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00019a.txt
_cod_data_source_block           cob10c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7025838
#BEGIN Tags that were not found in dictionaries:
_refine_ls_restrained_s_ref      1.113
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.46007(3) 0.24932(8) 0.09123(3) 0.01109(12) Uani 1 d .
N11 N 0.5229(2) -0.0118(4) 0.1219(2) 0.0151(7) Uani 1 d .
N12 N 0.5645(2) -0.0931(4) 0.0781(2) 0.0124(6) Uani 1 d .
N13 N 0.3933(2) 0.1786(5) -0.0359(2) 0.0167(7) Uani 1 d .
N21 N 0.5971(2) 0.3231(5) 0.0500(2) 0.0167(7) Uani 1 d .
N22 N 0.6011(2) 0.4078(4) -0.0092(2) 0.0109(6) Uani 1 d .
N23 N 0.3923(2) 0.5095(4) 0.0688(2) 0.0156(7) Uani 1 d .
N1 N 0.5354(2) 0.3432(4) 0.2120(2) 0.0116(6) Uani 1 d .
C1 C 0.5782(2) 0.5059(5) 0.2189(2) 0.0154(8) Uani 1 d .
H1 H 0.5640 0.5802 0.1726 0.018 Uiso 1 calc R
C2 C 0.6427(2) 0.5712(5) 0.2912(2) 0.0144(8) Uani 1 d .
C3 C 0.6619(2) 0.4585(5) 0.3601(2) 0.0146(8) Uani 1 d .
H3 H 0.7045 0.4972 0.4096 0.018 Uiso 1 calc R
C4 C 0.6181(2) 0.2890(5) 0.3555(2) 0.0143(8) Uani 1 d .
C5 C 0.5555(2) 0.2371(6) 0.2798(2) 0.0148(7) Uani 1 d .
H5 H 0.5260 0.1236 0.2758 0.018 Uiso 1 calc R
C6 C 0.6910(3) 0.7542(6) 0.2924(2) 0.0218(8) Uani 1 d .
H6A H 0.6437 0.8336 0.2570 0.033 Uiso 1 calc R
H6B H 0.7534 0.7455 0.2728 0.033 Uiso 1 calc R
H6C H 0.7066 0.8002 0.3480 0.033 Uiso 1 calc R
C7 C 0.6390(3) 0.1634(6) 0.4292(2) 0.0222(9) Uani 1 d .
H7A H 0.5974 0.0578 0.4159 0.033 Uiso 1 calc R
H7B H 0.6223 0.2224 0.4761 0.033 Uiso 1 calc R
H7C H 0.7106 0.1305 0.4425 0.033 Uiso 1 calc R
N2 N 0.3212(2) 0.1534(4) 0.1203(2) 0.0140(7) Uani 1 d .
C8 C 0.2647(2) 0.2530(6) 0.1609(2) 0.0157(7) Uani 1 d .
H8 H 0.2906 0.3636 0.1819 0.019 Uiso 1 calc R
C9 C 0.1694(3) 0.1992(5) 0.1733(2) 0.0160(9) Uani 1 d .
C10 C 0.1323(3) 0.0334(5) 0.1412(2) 0.0186(9) Uani 1 d .
H10 H 0.0688 -0.0072 0.1482 0.022 Uiso 1 calc R
C11 C 0.1893(3) -0.0720(6) 0.0987(2) 0.0183(8) Uani 1 d .
C12 C 0.2836(3) -0.0058(5) 0.0905(2) 0.0159(8) Uani 1 d .
H12 H 0.3230 -0.0756 0.0629 0.019 Uiso 1 calc R
C13 C 0.1084(3) 0.3172(6) 0.2183(3) 0.0274(10) Uani 1 d .
H13A H 0.1060 0.2634 0.2705 0.041 Uiso 1 calc R
H13B H 0.0395 0.3309 0.1852 0.041 Uiso 1 calc R
H13C H 0.1408 0.4326 0.2279 0.041 Uiso 1 calc R
C14 C 0.1510(3) -0.2528(6) 0.0624(3) 0.0271(9) Uani 1 d .
H14A H 0.2088 -0.3265 0.0586 0.041 Uiso 1 calc R
H14B H 0.1075 -0.2364 0.0081 0.041 Uiso 1 calc R
H14C H 0.1125 -0.3100 0.0976 0.041 Uiso 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'
Co Co 0.3494 0.9721 '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
N11 Co1 N23 175.57(12) . . yes
N11 Co1 N2 87.32(12) . . yes
N23 Co1 N2 89.45(12) . . yes
N11 Co1 N1 90.11(12) . . yes
N23 Co1 N1 87.36(12) . . yes
N2 Co1 N1 98.28(11) . . yes
N11 Co1 N13 93.49(12) . . yes
N23 Co1 N13 89.38(12) . . yes
N2 Co1 N13 87.28(12) . . yes
N1 Co1 N13 173.51(12) . . yes
N11 Co1 N21 89.67(12) . . yes
N23 Co1 N21 93.86(12) . . yes
N2 Co1 N21 173.18(12) . . yes
N1 Co1 N21 87.84(11) . . yes
N13 Co1 N21 86.78(12) . . yes
N12 N11 Co1 122.5(3) . . yes
N11 N12 N13 178.0(4) . 3_655 yes
N12 N13 Co1 124.3(2) 3_655 . yes
N22 N21 Co1 127.0(2) . . yes
N21 N22 N23 178.1(3) . 3_665 yes
N22 N23 Co1 120.6(2) 3_665 . yes
C1 N1 C5 117.6(3) . . ?
C1 N1 Co1 118.5(2) . . ?
C5 N1 Co1 123.1(3) . . ?
N1 C1 C2 124.0(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 117.0(4) . . ?
C1 C2 C6 120.4(3) . . ?
C3 C2 C6 122.6(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 117.4(3) . . ?
C3 C4 C7 121.5(3) . . ?
C5 C4 C7 121.1(3) . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 N2 C8 118.1(3) . . ?
C12 N2 Co1 118.9(2) . . ?
C8 N2 Co1 122.7(3) . . ?
N2 C8 C9 123.3(4) . . ?
N2 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C8 C9 C10 117.2(4) . . ?
C8 C9 C13 121.2(4) . . ?
C10 C9 C13 121.6(3) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 117.3(4) . . ?
C12 C11 C14 120.6(3) . . ?
C10 C11 C14 122.0(3) . . ?
N2 C12 C11 123.5(4) . . ?
N2 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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
Co1 N11 2.136(3) . yes
Co1 N23 2.138(3) . yes
Co1 N2 2.139(3) . yes
Co1 N1 2.140(3) . yes
Co1 N13 2.154(3) . yes
Co1 N21 2.161(3) . yes
N11 N12 1.177(4) . yes
N12 N13 1.179(4) 3_655 yes
N13 N12 1.179(4) 3_655 ?
N21 N22 1.177(4) . yes
N22 N23 1.184(4) 3_665 yes
N23 N22 1.184(4) 3_665 ?
N1 C1 1.335(5) . ?
N1 C5 1.349(5) . ?
C1 C2 1.392(5) . ?
C1 H1 0.93 . ?
C2 C3 1.392(5) . ?
C2 C6 1.508(6) . ?
C3 C4 1.388(5) . ?
C3 H3 0.93 . ?
C4 C5 1.392(5) . ?
C4 C7 1.513(5) . ?
C5 H5 0.93 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
N2 C12 1.338(5) . ?
N2 C8 1.342(5) . ?
C8 C9 1.390(5) . ?
C8 H8 0.93 . ?
C9 C10 1.392(5) . ?
C9 C13 1.505(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.93 . ?
C11 C12 1.384(5) . ?
C11 C14 1.517(6) . ?
C12 H12 0.93 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
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_4
N2 Co1 N11 N12 130.3(3) .
N1 Co1 N11 N12 -131.4(3) .
N13 Co1 N11 N12 43.2(3) .
N21 Co1 N11 N12 -43.6(3) .
N11 Co1 N13 N12 -43.1(3) 3_655
N23 Co1 N13 N12 140.2(3) 3_655
N2 Co1 N13 N12 -130.3(3) 3_655
N21 Co1 N13 N12 46.3(3) 3_655
N11 Co1 N21 N22 138.9(3) .
N23 Co1 N21 N22 -43.8(3) .
N1 Co1 N21 N22 -131.0(3) .
N13 Co1 N21 N22 45.4(3) .
N2 Co1 N23 N22 -134.2(3) 3_665
N1 Co1 N23 N22 127.5(3) 3_665
N13 Co1 N23 N22 -46.9(3) 3_665
N21 Co1 N23 N22 39.9(3) 3_665
N11 Co1 N1 C1 139.9(3) .
N23 Co1 N1 C1 -43.7(3) .
N2 Co1 N1 C1 -132.8(2) .
N21 Co1 N1 C1 50.2(3) .
N11 Co1 N1 C5 -29.8(3) .
N23 Co1 N1 C5 146.6(3) .
N2 Co1 N1 C5 57.5(3) .
N21 Co1 N1 C5 -119.5(3) .
C5 N1 C1 C2 0.7(5) .
Co1 N1 C1 C2 -169.6(3) .
N1 C1 C2 C3 -0.7(5) .
N1 C1 C2 C6 177.6(3) .
C1 C2 C3 C4 0.1(5) .
C6 C2 C3 C4 -178.2(3) .
C2 C3 C4 C5 0.4(5) .
C2 C3 C4 C7 179.2(3) .
C1 N1 C5 C4 -0.1(5) .
Co1 N1 C5 C4 169.7(3) .
C3 C4 C5 N1 -0.4(5) .
C7 C4 C5 N1 -179.2(3) .
N11 Co1 N2 C12 -46.1(3) .
N23 Co1 N2 C12 136.9(3) .
N1 Co1 N2 C12 -135.8(3) .
N13 Co1 N2 C12 47.5(3) .
N11 Co1 N2 C8 140.2(3) .
N23 Co1 N2 C8 -36.8(3) .
N1 Co1 N2 C8 50.5(3) .
N13 Co1 N2 C8 -126.2(3) .
C12 N2 C8 C9 -0.1(5) .
Co1 N2 C8 C9 173.6(3) .
N2 C8 C9 C10 -0.2(5) .
N2 C8 C9 C13 -179.2(3) .
C8 C9 C10 C11 0.0(5) .
C13 C9 C10 C11 179.0(4) .
C9 C10 C11 C12 0.5(6) .
C9 C10 C11 C14 -179.7(4) .
C8 N2 C12 C11 0.7(5) .
Co1 N2 C12 C11 -173.3(3) .
C10 C11 C12 N2 -0.9(6) .
C14 C11 C12 N2 179.3(3) .
