#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/69/7026922.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_7026922
loop_
_publ_author_name
'Zheng, Yan-Zhen'
'Speldrich, Manfred'
'Schilder, Helmut'
'Chen, Xiao-Ming'
'Kögerler, Paul'
_publ_section_title
;
 A tetranuclear cobalt(II) chain with slow magnetization relaxation.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10827
_journal_page_last               10829
_journal_paper_doi               10.1039/c0dt00935k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C48 H32 Cl8 Co4 N8'
_chemical_formula_weight         1240.14
_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                91.7850(10)
_cell_angle_beta                 106.0400(10)
_cell_angle_gamma                117.9980(10)
_cell_formula_units_Z            1
_cell_length_a                   9.9800(8)
_cell_length_b                   10.1309(8)
_cell_length_c                   13.6539(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1150.23(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9458
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.8305
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+0.2225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                4116
_reflns_number_total             4888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00935k.txt
_cod_data_source_block           com
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-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
/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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026922
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
Co1 Co 1.11743(3) 0.78442(3) 0.32758(2) 0.03332(10) Uani 1 1 d .
Co2 Co 0.93851(3) 0.49057(3) 0.11324(2) 0.03005(9) Uani 1 1 d .
Cl1 Cl 1.01156(7) 0.76079(6) 0.14469(4) 0.03765(13) Uani 1 1 d .
Cl2 Cl 1.04667(7) 0.52222(6) 0.30604(4) 0.03966(14) Uani 1 1 d .
Cl3 Cl 1.18256(6) 0.54531(6) 0.07982(4) 0.03626(13) Uani 1 1 d .
Cl4 Cl 0.92880(8) 0.76145(7) 0.40133(6) 0.05453(18) Uani 1 1 d .
N1 N 1.3647(2) 0.8605(2) 0.35662(14) 0.0348(4) Uani 1 1 d .
N2 N 1.2275(2) 1.0305(2) 0.35700(15) 0.0387(4) Uani 1 1 d .
N3 N 0.8592(2) 0.25688(19) 0.11031(14) 0.0371(4) Uani 1 1 d .
N4 N 0.7065(2) 0.4106(2) 0.12339(15) 0.0396(4) Uani 1 1 d .
C1 C 1.4305(3) 0.7735(3) 0.35381(19) 0.0444(6) Uani 1 1 d .
H1A H 1.3647 0.6683 0.3407 0.053 Uiso 1 1 calc R
C2 C 1.5935(3) 0.8328(4) 0.3695(2) 0.0556(7) Uani 1 1 d .
H2A H 1.6347 0.7679 0.3665 0.067 Uiso 1 1 calc R
C3 C 1.6921(3) 0.9859(4) 0.3893(2) 0.0559(7) Uani 1 1 d .
H3A H 1.8016 1.0264 0.4017 0.067 Uiso 1 1 calc R
C4 C 1.6285(3) 1.0827(3) 0.39099(18) 0.0477(6) Uani 1 1 d .
C5 C 1.4618(3) 1.0134(3) 0.37446(16) 0.0367(5) Uani 1 1 d .
C6 C 1.7199(3) 1.2443(4) 0.4062(2) 0.0643(9) Uani 1 1 d .
H6A H 1.8297 1.2908 0.4173 0.077 Uiso 1 1 calc R
C7 C 1.6516(4) 1.3309(3) 0.4049(2) 0.0669(9) Uani 1 1 d .
H7A H 1.7146 1.4361 0.4143 0.080 Uiso 1 1 calc R
C8 C 1.4818(4) 1.2643(3) 0.38940(19) 0.0533(7) Uani 1 1 d .
C9 C 1.3884(3) 1.1050(2) 0.37361(16) 0.0390(5) Uani 1 1 d .
C10 C 1.4012(4) 1.3458(3) 0.3879(2) 0.0665(9) Uani 1 1 d .
H10A H 1.4575 1.4514 0.3970 0.080 Uiso 1 1 calc R
C11 C 1.2410(5) 1.2720(3) 0.3731(2) 0.0678(9) Uani 1 1 d .
H11A H 1.1874 1.3265 0.3727 0.081 Uiso 1 1 calc R
C12 C 1.1572(4) 1.1120(3) 0.3585(2) 0.0520(6) Uani 1 1 d .
H12A H 1.0479 1.0621 0.3495 0.062 Uiso 1 1 calc R
C13 C 0.9396(4) 0.1854(3) 0.1058(2) 0.0542(7) Uani 1 1 d .
H13A H 1.0395 0.2385 0.0970 0.065 Uiso 1 1 calc R
C14 C 0.8791(5) 0.0333(4) 0.1136(2) 0.0811(11) Uani 1 1 d .
H14A H 0.9394 -0.0136 0.1117 0.097 Uiso 1 1 calc R
C15 C 0.7329(6) -0.0467(3) 0.1241(2) 0.0893(14) Uani 1 1 d .
H15A H 0.6929 -0.1485 0.1299 0.107 Uiso 1 1 calc R
C16 C 0.6418(4) 0.0226(3) 0.12615(19) 0.0674(10) Uani 1 1 d .
C17 C 0.7127(3) 0.1790(2) 0.12084(17) 0.0429(6) Uani 1 1 d .
C18 C 0.4829(5) -0.0513(4) 0.1311(3) 0.0996(17) Uani 1 1 d .
H18A H 0.4340 -0.1544 0.1339 0.120 Uiso 1 1 calc R
C19 C 0.4031(4) 0.0208(5) 0.1318(3) 0.1017(18) Uani 1 1 d .
H19A H 0.2985 -0.0332 0.1333 0.122 Uiso 1 1 calc R
C20 C 0.4729(3) 0.1824(4) 0.1304(2) 0.0699(10) Uani 1 1 d .
C21 C 0.6294(3) 0.2596(3) 0.12471(17) 0.0445(6) Uani 1 1 d .
C22 C 0.3976(4) 0.2680(6) 0.1325(3) 0.0985(16) Uani 1 1 d .
H22A H 0.2931 0.2212 0.1345 0.118 Uiso 1 1 calc R
C23 C 0.4753(4) 0.4184(6) 0.1317(3) 0.0925(13) Uani 1 1 d .
H23A H 0.4252 0.4755 0.1339 0.111 Uiso 1 1 calc R
C24 C 0.6320(3) 0.4880(4) 0.1276(2) 0.0620(8) Uani 1 1 d .
H24A H 0.6852 0.5920 0.1279 0.074 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'
Cl Cl 0.1484 0.1585 '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
N1 Co1 N2 76.54(7) .
N1 Co1 Cl4 144.84(5) .
N2 Co1 Cl4 91.05(5) .
N1 Co1 Cl1 104.22(5) .
N2 Co1 Cl1 93.64(5) .
Cl4 Co1 Cl1 109.36(3) .
N1 Co1 Cl2 92.89(5) .
N2 Co1 Cl2 169.29(6) .
Cl4 Co1 Cl2 96.79(2) .
Cl1 Co1 Cl2 90.63(2) .
N3 Co2 N4 78.55(8) .
N3 Co2 Cl3 94.69(6) .
N4 Co2 Cl3 170.62(6) .
N3 Co2 Cl1 169.02(5) .
N4 Co2 Cl1 93.81(6) .
Cl3 Co2 Cl1 93.74(2) .
N3 Co2 Cl2 85.84(5) .
N4 Co2 Cl2 89.21(5) .
Cl3 Co2 Cl2 96.85(2) .
Cl1 Co2 Cl2 86.178(19) .
N3 Co2 Cl3 93.68(5) 2_765
N4 Co2 Cl3 88.20(5) 2_765
Cl3 Co2 Cl3 85.73(2) 2_765
Cl1 Co2 Cl3 93.95(2) 2_765
Cl2 Co2 Cl3 177.41(2) 2_765
Co1 Cl1 Co2 92.08(2) .
Co1 Cl2 Co2 91.09(2) .
Co2 Cl3 Co2 94.27(2) 2_765
C1 N1 C5 117.84(19) .
C1 N1 Co1 126.50(15) .
C5 N1 Co1 115.56(15) .
C12 N2 C9 118.2(2) .
C12 N2 Co1 127.93(18) .
C9 N2 Co1 113.84(15) .
C13 N3 C17 119.1(2) .
C13 N3 Co2 127.46(17) .
C17 N3 Co2 113.31(15) .
C24 N4 C21 118.8(2) .
C24 N4 Co2 128.32(19) .
C21 N4 Co2 112.92(16) .
N1 C1 C2 122.9(2) .
C3 C2 C1 119.6(3) .
C2 C3 C4 119.8(2) .
C3 C4 C5 117.0(2) .
C3 C4 C6 124.3(3) .
C5 C4 C6 118.6(3) .
N1 C5 C4 122.8(2) .
N1 C5 C9 117.17(19) .
C4 C5 C9 120.1(2) .
C7 C6 C4 121.6(3) .
C6 C7 C8 121.3(2) .
C10 C8 C9 116.5(3) .
C10 C8 C7 125.1(3) .
C9 C8 C7 118.3(3) .
N2 C9 C8 123.2(2) .
N2 C9 C5 116.80(19) .
C8 C9 C5 120.0(2) .
C11 C10 C8 120.5(3) .
C10 C11 C12 119.0(3) .
N2 C12 C11 122.5(3) .
N3 C13 C14 121.8(3) .
C15 C14 C13 120.1(3) .
C14 C15 C16 120.1(3) .
C15 C16 C17 116.8(3) .
C15 C16 C18 125.5(3) .
C17 C16 C18 117.7(4) .
N3 C17 C16 122.0(3) .
N3 C17 C21 117.43(19) .
C16 C17 C21 120.5(3) .
C19 C18 C16 122.3(3) .
C18 C19 C20 122.0(3) .
C22 C20 C21 116.8(3) .
C22 C20 C19 125.7(3) .
C21 C20 C19 117.5(4) .
N4 C21 C20 122.5(3) .
N4 C21 C17 117.64(19) .
C20 C21 C17 119.9(3) .
C23 C22 C20 120.4(3) .
C22 C23 C24 119.6(4) .
N4 C24 C23 122.0(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.1200(17) .
Co1 N2 2.1696(19) .
Co1 Cl4 2.2940(6) .
Co1 Cl1 2.3826(6) .
Co1 Cl2 2.3909(6) .
Co2 N3 2.1096(17) .
Co2 N4 2.1123(18) .
Co2 Cl3 2.4104(6) .
Co2 Cl1 2.4678(6) .
Co2 Cl2 2.5001(6) .
Co2 Cl3 2.5116(6) 2_765
Cl3 Co2 2.5116(6) 2_765
N1 C1 1.329(3) .
N1 C5 1.355(3) .
N2 C12 1.313(3) .
N2 C9 1.361(3) .
N3 C13 1.320(3) .
N3 C17 1.349(3) .
N4 C24 1.318(3) .
N4 C21 1.356(3) .
C1 C2 1.391(3) .
C2 C3 1.357(4) .
C3 C4 1.398(4) .
C4 C5 1.414(3) .
C4 C6 1.424(4) .
C5 C9 1.425(3) .
C6 C7 1.338(4) .
C7 C8 1.446(4) .
C8 C10 1.395(4) .
C8 C9 1.405(3) .
C10 C11 1.359(4) .
C11 C12 1.408(4) .
C13 C14 1.387(4) .
C14 C15 1.348(6) .
C15 C16 1.390(5) .
C16 C17 1.414(3) .
C16 C18 1.424(6) .
C17 C21 1.421(4) .
C18 C19 1.311(6) .
C19 C20 1.450(6) .
C20 C22 1.393(6) .
C20 C21 1.407(3) .
C22 C23 1.349(6) .
C23 C24 1.401(4) .
