#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:37:48 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179928 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022324.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_7022324
loop_
_publ_author_name
'Zheng, Yan-Zhen'
'Qin, Lei'
'Zheng, Zhiping'
'Xue, Wei'
'Chen, Xiao-Ming'
_publ_section_title
;
 Assembly of alternating spin-chains with magnetically anisotropic
 cobalt(II) dimers.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1770
_journal_page_last               1777
_journal_paper_doi               10.1039/c2dt32362a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C20 H24 Cl2 Co2 N8 O4'
_chemical_formula_weight         629.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.2360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1008(12)
_cell_length_b                   9.8330(9)
_cell_length_c                   19.4152(17)
_cell_measurement_temperature    291(2)
_cell_volume                     2494.2(4)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7258
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+3.4530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                2246
_reflns_number_total             2421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32362a.txt
_cod_data_source_block           2
_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      C2/c
_cod_database_code               7022324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.98059(2) 0.07379(3) 0.413438(16) 0.02739(14) Uani 1 1 d .
Cl1 Cl 0.89362(5) 0.09007(6) 0.51760(3) 0.03488(17) Uani 1 1 d .
O1 O 1.04756(12) -0.02316(17) 0.32488(8) 0.0292(4) Uani 1 1 d .
O2 O 0.90908(14) -0.10458(18) 0.36551(10) 0.0371(4) Uani 1 1 d .
N1 N 0.86857(16) 0.1897(2) 0.35704(11) 0.0344(5) Uani 1 1 d .
N2 N 0.74100(18) 0.3287(3) 0.33070(13) 0.0463(6) Uani 1 1 d D
N3 N 1.08326(16) 0.2298(2) 0.42993(11) 0.0340(5) Uani 1 1 d .
N4 N 1.2213(2) 0.3522(3) 0.42668(16) 0.0561(8) Uani 1 1 d .
C1 C 0.97997(18) -0.1143(2) 0.32553(11) 0.0271(5) Uani 1 1 d .
C2 C 0.9873(2) -0.2403(2) 0.28307(13) 0.0350(6) Uani 1 1 d .
C3 C 0.9778(4) -0.3684(3) 0.32350(18) 0.0660(10) Uani 1 1 d .
H3A H 0.9065 -0.3823 0.3321 0.079 Uiso 1 1 calc R
H3B H 1.0164 -0.3589 0.3678 0.079 Uiso 1 1 calc R
C4 C 1.0165(5) -0.4921(3) 0.28643(19) 0.0909(16) Uani 1 1 d .
H4A H 1.0907 -0.4936 0.2917 0.109 Uiso 1 1 calc R
H4B H 0.9917 -0.5738 0.3076 0.109 Uiso 1 1 calc R
C5 C 0.8534(2) 0.2006(3) 0.28652(15) 0.0504(8) Uani 1 1 d .
H5A H 0.8917 0.1561 0.2550 0.061 Uiso 1 1 calc R
C6 C 0.7749(3) 0.2851(4) 0.26997(16) 0.0581(9) Uani 1 1 d .
H6A H 0.7489 0.3091 0.2258 0.070 Uiso 1 1 calc R
C7 C 0.7972(2) 0.2678(3) 0.38121(14) 0.0400(6) Uani 1 1 d .
H7A H 0.7877 0.2787 0.4279 0.048 Uiso 1 1 calc R
C8 C 1.0713(3) 0.3490(3) 0.46483(19) 0.0559(8) Uani 1 1 d .
H8A H 1.0135 0.3736 0.4870 0.067 Uiso 1 1 calc R
C9 C 1.1563(3) 0.4246(3) 0.4620(2) 0.0673(10) Uani 1 1 d .
H9A H 1.1676 0.5106 0.4810 0.081 Uiso 1 1 calc R
C10 C 1.1753(2) 0.2366(3) 0.40882(15) 0.0455(7) Uani 1 1 d .
H10A H 1.2050 0.1680 0.3841 0.055 Uiso 1 1 calc R
H2 H 0.6888(16) 0.377(3) 0.3320(17) 0.051(9) Uiso 1 1 d D
H4 H 1.269(3) 0.372(4) 0.415(2) 0.065(13) Uiso 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'
Cl Cl 0.1484 0.1585 '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
N3 Co1 N1 95.76(9) . .
N3 Co1 O2 158.62(8) . .
N1 Co1 O2 87.25(8) . .
N3 Co1 O1 98.69(7) . .
N1 Co1 O1 97.53(7) . .
O2 Co1 O1 59.94(6) . .
N3 Co1 Cl1 99.52(6) . .
N1 Co1 Cl1 92.65(6) . .
O2 Co1 Cl1 101.48(5) . .
O1 Co1 Cl1 158.09(5) . .
N3 Co1 C1 128.70(8) . .
N1 Co1 C1 94.48(8) . .
O2 Co1 C1 29.97(7) . .
O1 Co1 C1 30.06(7) . .
Cl1 Co1 C1 130.01(6) . .
N3 Co1 Cl1 89.99(6) . 5_756
N1 Co1 Cl1 174.24(6) . 5_756
O2 Co1 Cl1 87.54(5) . 5_756
O1 Co1 Cl1 81.96(5) . 5_756
Cl1 Co1 Cl1 85.97(2) . 5_756
C1 Co1 Cl1 82.19(5) . 5_756
Co1 Cl1 Co1 94.03(2) . 5_756
C1 O1 Co1 88.81(13) . .
C1 O2 Co1 90.63(14) . .
C7 N1 C5 104.7(2) . .
C7 N1 Co1 127.95(18) . .
C5 N1 Co1 127.31(18) . .
C7 N2 C6 107.5(2) . .
C7 N2 H2 130(2) . .
C6 N2 H2 122(2) . .
C10 N3 C8 104.7(2) . .
C10 N3 Co1 126.9(2) . .
C8 N3 Co1 128.34(19) . .
C10 N4 C9 107.2(3) . .
C10 N4 H4 124(3) . .
C9 N4 H4 129(3) . .
O2 C1 O1 120.2(2) . .
O2 C1 C2 118.9(2) . .
O1 C1 C2 120.6(2) . .
O2 C1 Co1 59.39(12) . .
O1 C1 Co1 61.13(12) . .
C2 C1 Co1 170.38(16) . .
C2 C2 C3 122.39(16) 2_755 .
C2 C2 C1 123.71(13) 2_755 .
C3 C2 C1 113.4(2) . .
C2 C3 C4 112.5(3) . .
C2 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
C2 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
C4 C4 C3 112.1(4) 2_755 .
C4 C4 H4A 109.2 2_755 .
C3 C4 H4A 109.2 . .
C4 C4 H4B 109.2 2_755 .
C3 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C6 C5 N1 109.8(3) . .
C6 C5 H5A 125.1 . .
N1 C5 H5A 125.1 . .
C5 C6 N2 106.3(3) . .
C5 C6 H6A 126.8 . .
N2 C6 H6A 126.8 . .
N1 C7 N2 111.6(2) . .
N1 C7 H7A 124.2 . .
N2 C7 H7A 124.2 . .
C9 C8 N3 109.2(3) . .
C9 C8 H8A 125.4 . .
N3 C8 H8A 125.4 . .
N4 C9 C8 106.7(3) . .
N4 C9 H9A 126.6 . .
C8 C9 H9A 126.6 . .
N3 C10 N4 112.1(3) . .
N3 C10 H10A 123.9 . .
N4 C10 H10A 123.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.050(2) .
Co1 N1 2.101(2) .
Co1 O2 2.1659(18) .
Co1 O1 2.2041(16) .
Co1 Cl1 2.3988(7) .
Co1 C1 2.516(2) .
Co1 Cl1 2.6035(7) 5_756
Cl1 Co1 2.6035(7) 5_756
O1 C1 1.261(3) .
O2 C1 1.257(3) .
N1 C7 1.322(3) .
N1 C5 1.373(4) .
N2 C7 1.325(4) .
N2 C6 1.360(4) .
N2 H2 0.836(10) .
N3 C10 1.303(3) .
N3 C8 1.368(4) .
N4 C10 1.322(4) .
N4 C9 1.338(5) .
N4 H4 0.71(4) .
C1 C2 1.495(3) .
C2 C2 1.350(5) 2_755
C2 C3 1.494(4) .
C3 C4 1.519(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C4 1.448(8) 2_755
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.343(4) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.343(5) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1 0.836(10) 2.089(12) 2.918(3) 171(3) 3_455
N4 H4 O2 0.71(4) 2.15(4) 2.841(3) 167(4) 3
