#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:49:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179492 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/89/4338990.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_4338990
loop_
_publ_author_name
'Yoo, Houng Sik'
'Kim, Jae Il'
'Yang, Namgeun'
'Koh, Eui Kwan'
'Park, Je-Geun'
'Hong, Chang Seop'
_publ_section_title
;
 Uncommon ferromagnetic interactions in a homometallic Co(II) chain
 bridged by a single end-to-end azide.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9054
_journal_page_last               9056
_journal_paper_doi               10.1021/ic7014995
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C22 H32 Co N10 O2'
_chemical_formula_weight         527.51
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.294(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1320(6)
_cell_length_b                   11.0295(7)
_cell_length_c                   23.3101(13)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0625
_cell_measurement_theta_min      2.274
_cell_volume                     2593.8(3)
_computing_cell_refinement       'Bruker SMART APEXII'
_computing_data_collection       'Bruker SMART APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24253
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.8726
_exptl_absorpt_correction_T_min  0.8280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink-brown
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+0.7226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                4971
_reflns_number_total             6381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7014995-file003.cif
_cod_data_source_block           p2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4338990
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.71922(2) 0.053434(19) 0.764032(8) 0.03430(8) Uani 1 1 d .
N1 N 0.62190(15) 0.21117(14) 0.72366(7) 0.0511(4) Uani 1 1 d .
N2 N 0.65682(13) 0.30303(12) 0.70554(5) 0.0352(3) Uani 1 1 d .
N3 N 0.68808(18) 0.39492(14) 0.68618(6) 0.0517(4) Uani 1 1 d .
N4 N 0.60223(17) -0.06382(13) 0.71568(7) 0.0500(4) Uani 1 1 d .
N5 N 0.53448(16) -0.04627(14) 0.67242(6) 0.0480(4) Uani 1 1 d .
N6 N 0.4695(2) -0.0360(2) 0.62984(9) 0.0886(7) Uani 1 1 d .
C19 C 1.3373(2) 0.0598(2) 0.48963(9) 0.0639(6) Uani 1 1 d .
H19A H 1.3894 0.0689 0.5259 0.096 Uiso 1 1 calc R
H19B H 1.3895 0.0820 0.4589 0.096 Uiso 1 1 calc R
H19C H 1.3095 -0.0231 0.4849 0.096 Uiso 1 1 calc R
O1 O 1.22439(13) 0.13581(14) 0.48840(6) 0.0582(4) Uani 1 1 d .
C1 C 1.05874(19) 0.01248(19) 0.60935(7) 0.0502(5) Uani 1 1 d .
H1 H 1.0699 -0.0479 0.6372 0.060 Uiso 1 1 calc R
C2 C 1.15258(19) 0.02533(18) 0.57049(7) 0.0473(4) Uani 1 1 d .
H2 H 1.2260 -0.0256 0.5724 0.057 Uiso 1 1 calc R
C3 C 1.13679(17) 0.11434(17) 0.52868(7) 0.0411(4) Uani 1 1 d .
C4 C 1.02668(19) 0.18866(18) 0.52627(8) 0.0486(4) Uani 1 1 d .
H4 H 1.0141 0.2476 0.4977 0.058 Uiso 1 1 calc R
C5 C 0.93566(18) 0.17546(18) 0.56611(7) 0.0468(4) Uani 1 1 d .
H5 H 0.8634 0.2277 0.5648 0.056 Uiso 1 1 calc R
C6 C 0.94891(17) 0.08647(17) 0.60814(7) 0.0416(4) Uani 1 1 d .
C7 C 0.84282(19) 0.0698(2) 0.64884(7) 0.0501(5) Uani 1 1 d .
H7A H 0.7848 0.1399 0.6452 0.060 Uiso 1 1 calc R
H7B H 0.7902 -0.0003 0.6362 0.060 Uiso 1 1 calc R
N7 N 0.88707(14) 0.05357(13) 0.71074(6) 0.0401(3) Uani 1 1 d .
H7 H 0.9276 -0.0199 0.7149 0.048 Uiso 1 1 calc R
C8 C 0.98229(18) 0.14634(18) 0.73444(8) 0.0480(4) Uani 1 1 d .
H8A H 0.9565 0.2254 0.7190 0.058 Uiso 1 1 calc R
H8B H 1.0701 0.1278 0.7235 0.058 Uiso 1 1 calc R
C9 C 0.98415(17) 0.14810(18) 0.79972(7) 0.0462(4) Uani 1 1 d .
H9A H 1.0141 0.0706 0.8157 0.055 Uiso 1 1 calc R
H9B H 1.0436 0.2108 0.8159 0.055 Uiso 1 1 calc R
N8 N 0.84853(13) 0.17261(13) 0.81321(5) 0.0372(3) Uani 1 1 d .
H8 H 0.8279 0.2495 0.8014 0.045 Uiso 1 1 calc R
C10 C 0.82061(19) 0.16262(18) 0.87386(7) 0.0482(4) Uani 1 1 d .
H10A H 0.8632 0.2282 0.8962 0.058 Uiso 1 1 calc R
H10B H 0.8540 0.0863 0.8900 0.058 Uiso 1 1 calc R
C11 C 0.67200(19) 0.16932(18) 0.87545(8) 0.0501(5) Uani 1 1 d .
H11A H 0.6496 0.1599 0.9148 0.060 Uiso 1 1 calc R
H11B H 0.6400 0.2478 0.8614 0.060 Uiso 1 1 calc R
N9 N 0.60868(15) 0.07240(13) 0.83905(6) 0.0409(3) Uani 1 1 d .
H9 H 0.6215 0.0024 0.8595 0.049 Uiso 1 1 calc R
C12 C 0.46384(19) 0.0866(2) 0.82705(8) 0.0516(5) Uani 1 1 d .
H12A H 0.4310 0.0207 0.8021 0.062 Uiso 1 1 calc R
H12B H 0.4468 0.1616 0.8059 0.062 Uiso 1 1 calc R
C13 C 0.38511(19) 0.08851(18) 0.87912(8) 0.0472(4) Uani 1 1 d .
C14 C 0.30046(18) 0.18116(18) 0.88927(8) 0.0486(4) Uani 1 1 d .
H14 H 0.2936 0.2466 0.8640 0.058 Uiso 1 1 calc R
C15 C 0.22443(19) 0.18101(19) 0.93587(8) 0.0513(5) Uani 1 1 d .
H15 H 0.1674 0.2452 0.9413 0.062 Uiso 1 1 calc R
C16 C 0.2340(2) 0.0860(2) 0.97364(8) 0.0553(5) Uani 1 1 d .
C17 C 0.3171(3) -0.0089(3) 0.96393(11) 0.0858(9) Uani 1 1 d .
H17 H 0.3230 -0.0747 0.9890 0.103 Uiso 1 1 calc R
C18 C 0.3913(3) -0.0072(2) 0.91759(11) 0.0776(8) Uani 1 1 d .
H18 H 0.4471 -0.0722 0.9119 0.093 Uiso 1 1 calc R
O2 O 0.16821(18) 0.07583(17) 1.02228(7) 0.0803(5) Uani 1 1 d .
C20 C 0.0698(2) 0.1620(3) 1.03151(10) 0.0802(7) Uani 1 1 d .
H20A H 0.1082 0.2416 1.0331 0.120 Uiso 1 1 calc R
H20B H 0.0334 0.1448 1.0672 0.120 Uiso 1 1 calc R
H20C H 0.0007 0.1583 1.0005 0.120 Uiso 1 1 calc R
C21 C 0.8183(2) 0.1717(2) 0.21133(11) 0.0713(6) Uani 1 1 d .
C22 C 0.8115(3) 0.2486(4) 0.16162(13) 0.1138(12) Uani 1 1 d .
H22A H 0.8422 0.3283 0.1728 0.171 Uiso 1 1 calc R
H22B H 0.7214 0.2533 0.1449 0.171 Uiso 1 1 calc R
H22C H 0.8662 0.2159 0.1339 0.171 Uiso 1 1 calc R
N10 N 0.8247(3) 0.1129(3) 0.25028(12) 0.1096(9) 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'
O O 0.0106 0.0060 '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_3
N4 Co1 N8 177.60(6) .
N4 Co1 N1 92.95(6) .
N8 Co1 N1 88.33(6) .
N4 Co1 N9 101.00(6) .
N8 Co1 N9 81.00(5) .
N1 Co1 N9 91.41(6) .
N4 Co1 N7 97.45(6) .
N8 Co1 N7 80.39(5) .
N1 Co1 N7 95.66(6) .
N9 Co1 N7 159.86(6) .
N4 Co1 N3 89.19(6) 2_646
N8 Co1 N3 89.72(6) 2_646
N1 Co1 N3 174.49(6) 2_646
N9 Co1 N3 83.20(6) 2_646
N7 Co1 N3 89.09(6) 2_646
N2 N1 Co1 135.48(13) .
N3 N2 N1 177.78(18) .
N2 N3 Co1 126.17(12) 2_656
N5 N4 Co1 129.35(13) .
N6 N5 N4 176.2(2) .
C3 O1 C19 117.15(15) .
C6 C1 C2 121.99(17) .
C1 C2 C3 119.60(17) .
O1 C3 C4 116.17(15) .
O1 C3 C2 124.44(17) .
C4 C3 C2 119.39(16) .
C5 C4 C3 119.93(16) .
C4 C5 C6 121.70(17) .
C1 C6 C5 117.36(16) .
C1 C6 C7 122.40(16) .
C5 C6 C7 120.19(16) .
N7 C7 C6 117.25(15) .
C8 N7 C7 114.12(14) .
C8 N7 Co1 107.56(10) .
C7 N7 Co1 111.73(11) .
N7 C8 C9 109.29(15) .
N8 C9 C8 107.00(14) .
C9 N8 C10 117.41(14) .
C9 N8 Co1 108.39(10) .
C10 N8 Co1 108.04(11) .
N8 C10 C11 107.47(14) .
N9 C11 C10 109.39(14) .
C11 N9 C12 113.83(15) .
C11 N9 Co1 107.69(10) .
C12 N9 Co1 115.78(10) .
N9 C12 C13 115.97(15) .
C14 C13 C18 116.71(18) .
C14 C13 C12 122.29(17) .
C18 C13 C12 120.94(19) .
C13 C14 C15 122.41(18) .
C16 C15 C14 119.58(19) .
C15 C16 O2 125.8(2) .
C15 C16 C17 119.07(18) .
O2 C16 C17 115.18(19) .
C18 C17 C16 120.5(2) .
C17 C18 C13 121.7(2) .
C16 O2 C20 118.43(18) .
N10 C21 C22 179.1(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 2.0251(15) .
Co1 N8 2.1170(13) .
Co1 N1 2.1711(15) .
Co1 N9 2.1719(14) .
Co1 N7 2.1967(14) .
Co1 N3 2.2550(15) 2_646
N1 N2 1.1651(19) .
N2 N3 1.1651(19) .
N3 Co1 2.2550(15) 2_656
N4 N5 1.182(2) .
N5 N6 1.145(2) .
C19 O1 1.416(2) .
O1 C3 1.371(2) .
C1 C6 1.378(3) .
C1 C2 1.380(2) .
C2 C3 1.382(2) .
C3 C4 1.381(3) .
C4 C5 1.375(2) .
C5 C6 1.385(2) .
C6 C7 1.509(2) .
C7 N7 1.482(2) .
N7 C8 1.478(2) .
C8 C9 1.520(2) .
C9 N8 1.463(2) .
N8 C10 1.471(2) .
C10 C11 1.511(3) .
C11 N9 1.474(2) .
N9 C12 1.477(2) .
C12 C13 1.513(2) .
C13 C14 1.369(3) .
C13 C18 1.383(3) .
C14 C15 1.388(3) .
C15 C16 1.366(3) .
C16 O2 1.372(2) .
C16 C17 1.374(3) .
C17 C18 1.372(3) .
O2 C20 1.408(3) .
C21 N10 1.112(3) .
C21 C22 1.433(4) .
