#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/05/4310543.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_4310543
loop_
_publ_author_name
'Zheng Huang'
'Hai-Bin Song'
'Miao Du'
'Shen-Tan Chen'
'Xian-He Bu'
'Joan Ribas'
_publ_contact_author
;
  Xian-He Bu
  Department of Chemistry, Nankai University, Tianjin 300071,China
;
_publ_contact_author_email       buxh@nankai.edu.cn
_publ_section_title
;
 Coordination Polymers Assembled from Angular Dipyridyl Ligands and CuII,
 CdII, CoII Salts: Crystal Structures and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              931
_journal_page_last               944
_journal_paper_doi               10.1021/ic034999d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C26 H21 Co N10 O2.5 S4'
_chemical_formula_weight         700.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.210(5)
_cell_length_b                   12.899(3)
_cell_length_c                   20.232(4)
_cell_measurement_reflns_used    835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      3.15
_cell_volume                     5796(2)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.751974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    0.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4998
_refine_ls_number_restraints     326
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1224P)²+0.2712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.2145
_reflns_number_gt                2855
_reflns_number_total             4998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034999dsi20031209_011018_5.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C26 H21 Co N10 O2.50 S4'
_cod_database_code               4310543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.62517(3) 0.2500 0.2500 0.0424(3) Uani 1 2 d SD . .
N1 N 0.69588(14) 0.2134(3) 0.17837(16) 0.0487(8) Uani 1 1 d . A .
S1 S 0.8595(10) 0.236(3) -0.0186(12) 0.062(3) Uani 0.55(9) 1 d PDU A 1
C6 C 0.84559(19) 0.1645(3) 0.0520(2) 0.0617(12) Uani 0.55(9) 1 d PDU A 1
C7 C 0.92467(19) 0.1685(3) -0.0268(2) 0.0658(13) Uani 0.55(9) 1 d PDU A 1
N2 N 0.8875(8) 0.0982(18) 0.0648(10) 0.084(4) Uani 0.55(9) 1 d PDU A 1
N3 N 0.9331(8) 0.1003(18) 0.0195(10) 0.089(4) Uani 0.55(9) 1 d PDU A 1
N2' N 0.8787(13) 0.0826(18) 0.0541(15) 0.101(6) Uani 0.45(9) 1 d PDU A 2
N3' N 0.9247(12) 0.0847(18) 0.0084(16) 0.097(5) Uani 0.45(9) 1 d PDU A 2
S1' S 0.8678(17) 0.252(2) -0.007(2) 0.062(4) Uani 0.45(9) 1 d PDU A 2
C6' C 0.84559(19) 0.1645(3) 0.0520(2) 0.0617(12) Uani 0.45(9) 1 d PDU A 2
C7' C 0.92467(19) 0.1685(3) -0.0268(2) 0.0658(13) Uani 0.45(9) 1 d PDU A 2
N4 N 1.05589(14) 0.2199(3) -0.17651(16) 0.0481(8) Uani 1 1 d . . .
N5 N 0.6292(15) 0.4043(12) 0.221(2) 0.067(7) Uani 0.54(3) 1 d PDU B 1
C13 C 0.6379(9) 0.4800(11) 0.1949(9) 0.055(4) Uani 0.54(3) 1 d PDU B 1
S2 S 0.6579(7) 0.5884(9) 0.1613(5) 0.127(4) Uani 0.54(3) 1 d PDU B 1
N5' N 0.6228(15) 0.4049(12) 0.2212(17) 0.043(5) Uani 0.46(3) 1 d PDU B 2
C13' C 0.6265(14) 0.4886(12) 0.2060(15) 0.075(7) Uani 0.46(3) 1 d PDU B 2
S2' S 0.6302(10) 0.6070(7) 0.1805(9) 0.156(4) Uani 0.46(3) 1 d PDU B 2
C1 C 0.69883(19) 0.2561(4) 0.1198(2) 0.0613(12) Uani 1 1 d . . .
H1A H 0.6670 0.2982 0.1067 0.074 Uiso 1 1 calc R B .
C2 C 0.7458(2) 0.2431(4) 0.0763(2) 0.0666(13) Uani 1 1 d . A .
H2A H 0.7456 0.2764 0.0356 0.080 Uiso 1 1 calc R . .
C3 C 0.79264(19) 0.1802(3) 0.0940(2) 0.0558(11) Uani 1 1 d . . .
C4 C 0.79017(19) 0.1334(4) 0.1554(2) 0.0599(12) Uani 1 1 d . A .
H4A H 0.8213 0.0907 0.1697 0.072 Uiso 1 1 calc R . .
C5 C 0.74135(18) 0.1506(4) 0.1949(2) 0.0560(11) Uani 1 1 d . . .
H5A H 0.7396 0.1169 0.2355 0.067 Uiso 1 1 calc R A .
C8 C 1.0122(2) 0.2866(4) -0.1653(2) 0.0678(13) Uani 1 1 d . . .
H8A H 1.0109 0.3460 -0.1913 0.081 Uiso 1 1 calc R . .
C9 C 0.9685(2) 0.2747(4) -0.1180(3) 0.0718(15) Uani 1 1 d . A .
H9A H 0.9385 0.3243 -0.1126 0.086 Uiso 1 1 calc R . .
C10 C 0.96997(19) 0.1874(4) -0.0785(2) 0.0611(12) Uani 1 1 d . . .
C11 C 1.0156(2) 0.1171(4) -0.0894(2) 0.0666(13) Uani 1 1 d . A .
H11A H 1.0187 0.0576 -0.0636 0.080 Uiso 1 1 calc R . .
C12 C 1.05631(19) 0.1361(4) -0.1388(2) 0.0611(12) Uani 1 1 d . . .
H12A H 1.0862 0.0869 -0.1463 0.073 Uiso 1 1 calc R A .
O1 O 0.4981(8) 0.6889(19) 0.0964(8) 0.188(8) Uani 0.38 1 d PU . .
O2 O 0.7500 0.5000 1.008(2) 0.28(3) Uani 0.25 2 d SPU . .
O3 O 0.460(2) 0.475(4) -0.046(2) 0.21(3) Uani 0.13 1 d PU . .
O4 O 0.090(3) 0.967(4) 0.212(3) 0.20(2) Uani 0.13 1 d PU . .
O5 O 0.7500 0.0000 0.960(2) 0.25(2) Uani 0.25 2 d SPU . .
O6 O 0.442(3) 0.776(4) 0.096(2) 0.157(17) Uani 0.13 1 d PU . .
O7 O -0.028(3) 1.146(3) 0.1992(17) 0.28(2) Uani 0.25 1 d PU . .
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'
S S 0.1246 0.1234 '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
N5 Co1 N5 175.0(19) . 4 ?
N5 Co1 N5' 3.9(18) . . ?
N5 Co1 N5' 178.9(9) 4 . ?
N5 Co1 N5' 178.9(9) . 4 ?
N5 Co1 N5' 3.9(18) 4 4 ?
N5' Co1 N5' 177.1(19) . 4 ?
N5 Co1 N4 90.3(11) . 6 ?
N5 Co1 N4 93.2(10) 4 6 ?
N5' Co1 N4 87.8(10) . 6 ?
N5' Co1 N4 90.1(10) 4 6 ?
N5 Co1 N4 93.2(10) . 7_566 ?
N5 Co1 N4 90.3(11) 4 7_566 ?
N5' Co1 N4 90.1(10) . 7_566 ?
N5' Co1 N4 87.8(10) 4 7_566 ?
N4 Co1 N4 89.92(17) 6 7_566 ?
N5 Co1 N1 87.3(11) . 4 ?
N5 Co1 N1 89.2(10) 4 4 ?
N5' Co1 N1 89.8(10) . 4 ?
N5' Co1 N1 92.3(10) 4 4 ?
N4 Co1 N1 177.48(12) 6 4 ?
N4 Co1 N1 90.94(12) 7_566 4 ?
N5 Co1 N1 89.2(10) . . ?
N5 Co1 N1 87.3(11) 4 . ?
N5' Co1 N1 92.3(10) . . ?
N5' Co1 N1 89.8(10) 4 . ?
N4 Co1 N1 90.94(12) 6 . ?
N4 Co1 N1 177.48(12) 7_566 . ?
N1 Co1 N1 88.29(17) 4 . ?
C1 N1 C5 116.3(3) . . ?
C1 N1 Co1 123.0(3) . . ?
C5 N1 Co1 120.5(3) . . ?
C7 S1 C6 87.4(12) . . ?
N2 C6 C3 123.6(5) . . ?
N2 C6 S1 113.1(10) . . ?
C3 C6 S1 123.2(9) . . ?
N3 C7 C10 121.7(6) . . ?
N3 C7 S1 113.7(10) . . ?
C10 C7 S1 124.5(9) . . ?
C6 N2 N3 112.7(7) . . ?
C7 N3 N2 113.0(8) . . ?
C8 N4 C12 116.1(3) . . ?
C8 N4 Co1 121.5(3) . 6_655 ?
C12 N4 Co1 122.3(2) . 6_655 ?
C13 N5 Co1 167(3) . . ?
N5 C13 S2 174(3) . . ?
C13' N5' Co1 174(3) . . ?
N5' C13' S2' 177(3) . . ?
N1 C1 C2 124.5(4) . . ?
N1 C1 H1A 117.7 . . ?
C2 C1 H1A 117.7 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C6 122.7(4) . . ?
C4 C3 C6 119.6(4) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
N4 C8 C9 124.7(4) . . ?
N4 C8 H8A 117.7 . . ?
C9 C8 H8A 117.7 . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
C11 C10 C9 117.5(4) . . ?
C11 C10 C7 120.5(4) . . ?
C9 C10 C7 122.0(4) . . ?
C12 C11 C10 119.0(4) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
N4 C12 C11 124.2(4) . . ?
N4 C12 H12A 117.9 . . ?
C11 C12 H12A 117.9 . . ?
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 N5 2.080(9) . ?
Co1 N5 2.080(9) 4 ?
Co1 N5' 2.081(10) . ?
Co1 N5' 2.081(10) 4 ?
Co1 N4 2.175(3) 6 ?
Co1 N4 2.175(3) 7_566 ?
Co1 N1 2.188(3) 4 ?
Co1 N1 2.188(3) . ?
N1 C1 1.308(5) . ?
N1 C5 1.337(5) . ?
S1 C7 1.70(3) . ?
S1 C6 1.73(3) . ?
C6 N2 1.291(10) . ?
C6 C3 1.466(5) . ?
C7 N3 1.298(11) . ?
C7 C10 1.472(6) . ?
N2 N3 1.367(14) . ?
N2' N3' 1.378(18) . ?
N4 C8 1.316(5) . ?
N4 C12 1.324(5) . ?
N4 Co1 2.175(3) 6_655 ?
N5 C13 1.122(11) . ?
C13 S2 1.616(10) . ?
N5' C13' 1.126(13) . ?
C13' S2' 1.615(12) . ?
C1 C2 1.375(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.368(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(6) . ?
C4 C5 1.365(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C8 C9 1.372(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.381(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.378(6) . ?
C11 C12 1.370(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
O1 O6 1.67(6) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Co1 N1 C1 -38.4(11) . . . . ?
N5 Co1 N1 C1 145.0(11) 4 . . . ?
N5' Co1 N1 C1 -36.0(10) . . . . ?
N5' Co1 N1 C1 142.0(11) 4 . . . ?
N4 Co1 N1 C1 51.9(4) 6 . . . ?
N4 Co1 N1 C1 162(3) 7_566 . . . ?
N1 Co1 N1 C1 -125.7(4) 4 . . . ?
N5 Co1 N1 C5 136.6(11) . . . . ?
N5 Co1 N1 C5 -40.0(11) 4 . . . ?
N5' Co1 N1 C5 139.0(10) . . . . ?
N5' Co1 N1 C5 -43.0(11) 4 . . . ?
N4 Co1 N1 C5 -133.1(3) 6 . . . ?
N4 Co1 N1 C5 -23(3) 7_566 . . . ?
N1 Co1 N1 C5 49.3(3) 4 . . . ?
C7 S1 C6 N2 0.0(2) . . . . ?
C7 S1 C6 C3 177.9(6) . . . . ?
C6 S1 C7 N3 0.0(2) . . . . ?
C6 S1 C7 C10 -176.5(6) . . . . ?
C3 C6 N2 N3 -177.9(6) . . . . ?
S1 C6 N2 N3 -0.1(2) . . . . ?
C10 C7 N3 N2 176.6(5) . . . . ?
S1 C7 N3 N2 0.0(2) . . . . ?
C6 N2 N3 C7 0.0(2) . . . . ?
N5 Co1 N5 C13 56(13) 4 . . . ?
N5' Co1 N5 C13 -130(41) . . . . ?
N5' Co1 N5 C13 34(100) 4 . . . ?
N4 Co1 N5 C13 -79(13) 6 . . . ?
N4 Co1 N5 C13 -169(13) 7_566 . . . ?
N1 Co1 N5 C13 100(13) 4 . . . ?
N1 Co1 N5 C13 12(13) . . . . ?
Co1 N5 C13 S2 -76(33) . . . . ?
N5 Co1 N5' C13' -10(18) . . . . ?
N5 Co1 N5' C13' 18(100) 4 . . . ?
N5' Co1 N5' C13' 176(34) 4 . . . ?
N4 Co1 N5' C13' -139(34) 6 . . . ?
N4 Co1 N5' C13' 131(34) 7_566 . . . ?
N1 Co1 N5' C13' 40(34) 4 . . . ?
N1 Co1 N5' C13' -48(34) . . . . ?
Co1 N5' C13' S2' 117(54) . . . . ?
C5 N1 C1 C2 -2.1(7) . . . . ?
Co1 N1 C1 C2 173.0(4) . . . . ?
N1 C1 C2 C3 1.1(8) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C1 C2 C3 C6 -177.8(5) . . . . ?
N2 C6 C3 C2 -173.2(18) . . . . ?
S1 C6 C3 C2 9.1(15) . . . . ?
N2 C6 C3 C4 9.4(19) . . . . ?
S1 C6 C3 C4 -168.2(14) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C6 C3 C4 C5 178.3(4) . . . . ?
C1 N1 C5 C4 2.7(7) . . . . ?
Co1 N1 C5 C4 -172.7(4) . . . . ?
C3 C4 C5 N1 -2.1(7) . . . . ?
C12 N4 C8 C9 0.3(8) . . . . ?
Co1 N4 C8 C9 -177.2(4) 6_655 . . . ?
N4 C8 C9 C10 0.5(9) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C8 C9 C10 C7 -179.8(5) . . . . ?
N3 C7 C10 C11 16.1(18) . . . . ?
S1 C7 C10 C11 -167.6(14) . . . . ?
N3 C7 C10 C9 -164.3(18) . . . . ?
S1 C7 C10 C9 12.0(15) . . . . ?
C9 C10 C11 C12 -0.9(8) . . . . ?
C7 C10 C11 C12 178.7(5) . . . . ?
C8 N4 C12 C11 -1.4(7) . . . . ?
Co1 N4 C12 C11 176.0(4) 6_655 . . . ?
C10 C11 C12 N4 1.8(8) . . . . ?
