#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:43:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179421 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/18/4331864.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331864
loop_
_publ_author_name
'Telfer, Shane G.'
'Kuroda, Reiko'
'Lefebvre, Julie'
'Leznoff, Daniel B.'
_publ_section_title
;
 Boxes, Helicates, and Coordination Polymers:  A Structural and
 Magnetochemical Investigation of the Diverse Coordination Chemistry of
 Simple Pyridine-Alcohol Ligands
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4592
_journal_page_last               4601
_journal_paper_doi               10.1021/ic0517218
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C31 H26 Cl3 Co2 N3 O3'
_chemical_formula_weight         712.74
_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                102.892(4)
_cell_angle_beta                 110.558(4)
_cell_angle_gamma                108.818(4)
_cell_formula_units_Z            2
_cell_length_a                   10.927(3)
_cell_length_b                   11.867(3)
_cell_length_c                   13.562(3)
_cell_measurement_reflns_used    8501
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.73
_cell_volume                     1442.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.3421
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8501
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.643
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.643
_refine_ls_R_factor_all          0.1595
_refine_ls_R_factor_gt           0.0538
_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)+(0.0096P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                2267
_reflns_number_total             6315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0517218sup1.cif
_cod_data_source_block           Figure_6
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331864
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
C1 C 0.8246(7) 0.1733(5) 0.3750(5) 0.0185(15) Uani 1 1 d .
C2 C 0.7731(7) 0.1765(5) 0.2687(5) 0.0222(15) Uani 1 1 d .
H2 H 0.8298 0.1810 0.2308 0.027 Uiso 1 1 calc R
C3 C 0.6371(7) 0.1729(5) 0.2169(5) 0.0227(16) Uani 1 1 d .
H3 H 0.6040 0.1741 0.1441 0.027 Uiso 1 1 calc R
C4 C 0.5505(7) 0.1676(5) 0.2683(5) 0.0245(16) Uani 1 1 d .
H4 H 0.4602 0.1662 0.2314 0.029 Uiso 1 1 calc R
C5 C 0.5207(6) 0.1623(5) 0.4408(5) 0.0218(16) Uani 1 1 d .
H5 H 0.4308 0.1638 0.4113 0.026 Uiso 1 1 calc R
C6 C 0.5769(6) 0.1581(5) 0.5435(5) 0.0198(15) Uani 1 1 d .
H6 H 0.5264 0.1593 0.5861 0.024 Uiso 1 1 calc R
C7 C 0.7096(7) 0.1521(5) 0.5890(5) 0.0173(14) Uani 1 1 d .
N8 N 0.7833(5) 0.1524(4) 0.5313(4) 0.0154(11) Uani 1 1 d .
C9 C 0.7341(6) 0.1640(5) 0.4283(5) 0.0148(14) Uani 1 1 d .
C10 C 0.5976(6) 0.1642(5) 0.3775(5) 0.0169(14) Uani 1 1 d .
O11 O 0.9488(4) 0.1721(3) 0.4297(3) 0.0182(10) Uani 1 1 d .
C12 C 0.7698(6) 0.1469(5) 0.7034(5) 0.0258(16) Uani 1 1 d .
H12A H 0.8001 0.0793 0.6997 0.039 Uiso 1 1 calc R
H12B H 0.6965 0.1305 0.7288 0.039 Uiso 1 1 calc R
H12C H 0.8518 0.2277 0.7558 0.039 Uiso 1 1 calc R
C21 C 1.1117(6) 0.1290(5) 0.7872(5) 0.0184(15) Uani 1 1 d .
C22 C 1.1655(7) 0.0974(6) 0.8771(5) 0.0281(17) Uani 1 1 d .
H22 H 1.1315 0.0111 0.8673 0.034 Uiso 1 1 calc R
C23 C 1.2712(8) 0.1909(6) 0.9848(6) 0.0384(19) Uani 1 1 d .
H23 H 1.3051 0.1658 1.0452 0.046 Uiso 1 1 calc R
C24 C 1.3253(8) 0.3194(6) 1.0020(6) 0.044(2) Uani 1 1 d .
H24 H 1.3972 0.3808 1.0732 0.053 Uiso 1 1 calc R
C25 C 1.3178(8) 0.4849(6) 0.9225(6) 0.045(2) Uani 1 1 d .
H25 H 1.3897 0.5508 0.9915 0.054 Uiso 1 1 calc R
C26 C 1.2566(7) 0.5122(6) 0.8314(6) 0.0389(19) Uani 1 1 d .
H26 H 1.2848 0.5976 0.8387 0.047 Uiso 1 1 calc R
C27 C 1.1525(7) 0.4154(6) 0.7271(5) 0.0239(16) Uani 1 1 d .
N28 N 1.1107(5) 0.2930(4) 0.7134(4) 0.0184(12) Uani 1 1 d .
C29 C 1.1689(7) 0.2650(5) 0.8058(5) 0.0207(15) Uani 1 1 d .
C30 C 1.2719(7) 0.3566(5) 0.9121(5) 0.0304(17) Uani 1 1 d .
C32 C 1.0831(7) 0.4480(5) 0.6294(5) 0.0313(17) Uani 1 1 d .
H32A H 1.0617 0.3844 0.5601 0.047 Uiso 1 1 calc R
H32B H 1.1482 0.5310 0.6385 0.047 Uiso 1 1 calc R
H32C H 0.9946 0.4497 0.6261 0.047 Uiso 1 1 calc R
C41 C 1.2794(6) 0.1703(5) 0.6119(5) 0.0144(14) Uani 1 1 d .
C42 C 1.3562(6) 0.1462(5) 0.7031(5) 0.0209(15) Uani 1 1 d .
H42 H 1.3138 0.0678 0.7087 0.025 Uiso 1 1 calc R
C43 C 1.4949(7) 0.2354(5) 0.7868(5) 0.0232(15) Uani 1 1 d .
H43 H 1.5446 0.2149 0.8459 0.028 Uiso 1 1 calc R
C44 C 1.5592(7) 0.3526(5) 0.7833(5) 0.0291(16) Uani 1 1 d .
H44 H 1.6526 0.4116 0.8391 0.035 Uiso 1 1 calc R
C45 C 1.5364(7) 0.5054(5) 0.6878(6) 0.0308(17) Uani 1 1 d .
H45 H 1.6287 0.5688 0.7415 0.037 Uiso 1 1 calc R
C46 C 1.4540(7) 0.5292(5) 0.6042(5) 0.0255(16) Uani 1 1 d .
H46 H 1.4863 0.6112 0.6026 0.031 Uiso 1 1 calc R
C47 C 1.3192(7) 0.4320(6) 0.5188(5) 0.0251(16) Uani 1 1 d .
N48 N 1.2684(5) 0.3144(4) 0.5190(4) 0.0195(12) Uani 1 1 d .
C49 C 1.3479(6) 0.2919(5) 0.6089(5) 0.0166(14) Uani 1 1 d .
C50 C 1.4830(7) 0.3829(5) 0.6948(5) 0.0229(15) Uani 1 1 d .
O51 O 0.8533(4) -0.0892(3) 0.4694(3) 0.0141(9) Uani 1 1 d .
C52 C 1.2259(7) 0.4584(5) 0.4249(5) 0.0329(17) Uani 1 1 d .
H52A H 1.1278 0.4234 0.4144 0.049 Uiso 1 1 calc R
H52B H 1.2279 0.4192 0.3558 0.049 Uiso 1 1 calc R
H52C H 1.2621 0.5497 0.4443 0.049 Uiso 1 1 calc R
O31 O 1.0157(4) 0.0497(3) 0.6856(3) 0.0146(9) Uani 1 1 d .
Co1 Co 0.97194(9) 0.12150(7) 0.56486(7) 0.0170(2) Uani 1 1 d .
Co2 Co 1.09605(9) 0.14227(7) 0.38836(7) 0.0204(2) Uani 1 1 d .
Cl1 Cl 1.17749(18) 0.16734(14) 0.25691(14) 0.0357(4) Uani 1 1 d .
C61 C 0.9599(8) 0.2087(7) 0.0106(7) 0.073(3) Uani 1 1 d .
H61A H 1.0199 0.1933 0.0732 0.088 Uiso 1 1 calc R
H61B H 0.9724 0.1742 -0.0552 0.088 Uiso 1 1 calc R
Cl62 Cl 0.7734(2) 0.12961(17) -0.02098(16) 0.0507(5) Uani 1 1 d .
Cl63 Cl 1.0133(3) 0.3708(2) 0.0463(3) 0.1346(12) 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'
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_1
_geom_angle_site_symmetry_3
O11 C1 C2 125.3(6) . .
O11 C1 C9 116.7(5) . .
C2 C1 C9 117.8(6) . .
C1 C2 C3 120.5(6) . .
C4 C3 C2 122.3(6) . .
C3 C4 C10 119.8(6) . .
C6 C5 C10 119.5(6) . .
C5 C6 C7 121.8(6) . .
N8 C7 C6 120.1(5) . .
N8 C7 C12 119.1(5) . .
C6 C7 C12 120.8(5) . .
C7 N8 C9 120.3(5) . .
C7 N8 Co1 129.8(4) . .
C9 N8 Co1 109.8(4) . .
N8 C9 C10 121.0(5) . .
N8 C9 C1 117.1(5) . .
C10 C9 C1 121.9(5) . .
C5 C10 C4 125.3(6) . .
C5 C10 C9 117.1(5) . .
C4 C10 C9 117.6(6) . .
C1 O11 Co2 135.3(4) . .
C1 O11 Co1 115.8(3) . .
Co2 O11 Co1 104.28(17) . .
O31 C21 C22 126.0(5) . .
O31 C21 C29 116.7(5) . .
C22 C21 C29 117.3(6) . .
C21 C22 C23 121.9(6) . .
C24 C23 C22 120.7(6) . .
C23 C24 C30 119.5(6) . .
C26 C25 C30 119.3(7) . .
C25 C26 C27 121.2(6) . .
N28 C27 C26 121.1(6) . .
N28 C27 C32 118.8(6) . .
C26 C27 C32 120.2(5) . .
C27 N28 C29 118.0(5) . .
C27 N28 Co1 131.3(4) . .
C29 N28 Co1 110.6(3) . .
N28 C29 C30 123.9(5) . .
N28 C29 C21 115.5(5) . .
C30 C29 C21 120.6(6) . .
C29 C30 C24 120.1(6) . .
C29 C30 C25 116.5(6) . .
C24 C30 C25 123.4(7) . .
O51 C41 C42 124.4(5) 2_756 .
O51 C41 C49 119.0(5) 2_756 .
C42 C41 C49 116.6(6) . .
C41 C42 C43 122.0(5) . .
C44 C43 C42 120.8(6) . .
C43 C44 C50 119.1(6) . .
C46 C45 C50 119.9(6) . .
C45 C46 C47 120.4(5) . .
N48 C47 C46 121.6(6) . .
N48 C47 C52 117.7(6) . .
C46 C47 C52 120.7(5) . .
C47 N48 C49 118.1(5) . .
C47 N48 Co2 129.8(5) . .
C49 N48 Co2 111.3(3) . .
N48 C49 C50 123.0(5) . .
N48 C49 C41 115.4(5) . .
C50 C49 C41 121.4(6) . .
C49 C50 C44 120.0(5) . .
C49 C50 C45 116.6(6) . .
C44 C50 C45 123.4(6) . .
C41 O51 Co2 110.8(3) 2_756 2_756
C41 O51 Co1 135.5(3) 2_756 .
Co2 O51 Co1 96.99(14) 2_756 .
C41 O51 Co1 113.2(3) 2_756 2_756
Co2 O51 Co1 92.99(14) 2_756 2_756
Co1 O51 Co1 98.70(14) . 2_756
C21 O31 Co1 117.5(3) . .
C21 O31 Co2 134.1(4) . 2_756
Co1 O31 Co2 108.15(17) . 2_756
O31 Co1 O11 167.24(14) . .
O31 Co1 N8 112.62(16) . .
O11 Co1 N8 78.55(16) . .
O31 Co1 N28 78.85(16) . .
O11 Co1 N28 107.15(16) . .
N8 Co1 N28 94.83(16) . .
O31 Co1 O51 76.21(13) . .
O11 Co1 O51 97.13(13) . .
N8 Co1 O51 95.58(14) . .
N28 Co1 O51 155.04(15) . .
O31 Co1 O51 88.79(13) . 2_756
O11 Co1 O51 79.37(14) . 2_756
N8 Co1 O51 157.12(15) . 2_756
N28 Co1 O51 97.30(15) . 2_756
O51 Co1 O51 81.30(14) . 2_756
O11 Co2 O31 95.89(14) . 2_756
O11 Co2 N48 93.21(16) . .
O31 Co2 N48 153.27(16) 2_756 .
O11 Co2 O51 83.33(15) . 2_756
O31 Co2 O51 78.45(13) 2_756 2_756
N48 Co2 O51 77.73(15) . 2_756
O11 Co2 Cl1 137.55(12) . .
O31 Co2 Cl1 96.22(11) 2_756 .
N48 Co2 Cl1 93.83(13) . .
O51 Co2 Cl1 139.01(11) 2_756 .
Cl63 C61 Cl62 109.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O11 1.305(7) .
C1 C2 1.365(7) .
C1 C9 1.407(7) .
C2 C3 1.385(8) .
C3 C4 1.352(7) .
C4 C10 1.402(7) .
C5 C6 1.330(7) .
C5 C10 1.395(7) .
C6 C7 1.395(7) .
C7 N8 1.304(6) .
C7 C12 1.482(7) .
N8 C9 1.366(6) .
N8 Co1 2.120(5) .
C9 C10 1.407(7) .
O11 Co2 1.985(4) .
O11 Co1 2.012(4) .
C21 O31 1.287(6) .
C21 C22 1.347(7) .
C21 C29 1.454(7) .
C22 C23 1.401(8) .
C23 C24 1.375(7) .
C24 C30 1.388(8) .
C25 C26 1.347(8) .
C25 C30 1.397(7) .
C26 C27 1.384(8) .
C27 N28 1.320(6) .
C27 C32 1.481(7) .
N28 C29 1.359(7) .
N28 Co1 2.129(4) .
C29 C30 1.379(8) .
C41 O51 1.322(6) 2_756
C41 C42 1.378(7) .
C41 C49 1.413(7) .
C42 C43 1.389(8) .
C43 C44 1.360(7) .
C44 C50 1.395(7) .
C45 C46 1.328(8) .
C45 C50 1.420(7) .
C46 C47 1.397(8) .
C47 N48 1.326(6) .
C47 C52 1.494(7) .
N48 C49 1.365(7) .
N48 Co2 2.102(5) .
C49 C50 1.381(8) .
O51 C41 1.322(6) 2_756
O51 Co2 2.107(3) 2_756
O51 Co1 2.213(3) .
O51 Co1 2.242(4) 2_756
O31 Co1 1.992(3) .
O31 Co2 2.003(3) 2_756
Co1 O51 2.242(4) 2_756
Co2 O31 2.003(3) 2_756
Co2 O51 2.107(3) 2_756
Co2 Cl1 2.2888(16) .
C61 Cl63 1.715(7) .
C61 Cl62 1.787(7) .
