#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:53:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180018 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/12/7031235.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_7031235
loop_
_publ_author_name
'Wang, Xiu-Li'
'Luan, Jian'
'Lin, Hong-Yan'
'Le, Mao'
'Liu, Guo-Cheng'
_publ_section_title
;
 The various architectures and properties of a series of coordination
 polymers tuned by the central metals.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8072
_journal_page_last               8082
_journal_paper_doi               10.1039/c4dt00064a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C26 H30 Co N4 O9'
_chemical_formula_weight         601.47
_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                76.2220(10)
_cell_angle_beta                 85.6630(10)
_cell_angle_gamma                72.7250(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7946(5)
_cell_length_b                   12.8230(8)
_cell_length_c                   13.5008(8)
_cell_measurement_reflns_used    6380
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.55
_cell_volume                     1411.99(15)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0077
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7133
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0676P)²+2.3396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                4508
_reflns_number_total             4921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00064a2.cif
_cod_data_source_block           lj-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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_database_code               7031235
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.5000 -0.5000 0.02219(15) Uani 1 2 d S . .
N1 N 0.7550(3) 0.52840(19) -0.44629(19) 0.0302(5) Uani 1 1 d . . .
O1 O 0.0517(3) 0.64126(16) -0.09202(15) 0.0346(5) Uani 1 1 d . . .
C1 C 0.6605(4) 0.6282(3) -0.4368(3) 0.0379(7) Uani 1 1 d . . .
H1A H 0.6953 0.6912 -0.4628 0.046 Uiso 1 1 calc R . .
O1W O 0.9810(3) 0.36417(16) -0.55301(15) 0.0327(5) Uani 1 1 d . . .
H1WA H 0.9757 0.3639 -0.6156 0.039 Uiso 1 1 d R . .
H1WB H 1.0205 0.2960 -0.5227 0.039 Uiso 1 1 d R . .
Co2 Co 0.0000 0.5000 0.0000 0.02886(17) Uani 1 2 d S . .
O2 O 0.0713(3) 0.60771(17) -0.24736(16) 0.0459(6) Uani 1 1 d . . .
N2 N 0.2591(3) 0.4105(2) 0.0250(2) 0.0377(6) Uani 1 1 d . A .
C2 C 0.5131(4) 0.6419(3) -0.3898(3) 0.0454(8) Uani 1 1 d . . .
H2A H 0.4506 0.7127 -0.3839 0.055 Uiso 1 1 calc R . .
O2W O 0.9366(2) 0.60493(16) -0.64107(15) 0.0324(5) Uani 1 1 d . . .
H2WA H 0.9788 0.6542 -0.6751 0.039 Uiso 1 1 d R . .
H2WB H 0.8425 0.6209 -0.6632 0.039 Uiso 1 1 d R . .
N3 N 0.5947(3) 0.2430(2) -0.3254(2) 0.0359(6) Uani 1 1 d . . .
H3B H 0.6934 0.2368 -0.3403 0.043 Uiso 1 1 calc R . .
O3 O -0.0223(4) 1.2040(2) -0.3203(2) 0.0598(8) Uani 1 1 d . . .
C3 C 0.4599(4) 0.5493(3) -0.3520(3) 0.0387(7) Uani 1 1 d . . .
H3A H 0.3604 0.5569 -0.3208 0.046 Uiso 1 1 calc R . .
O3W O -0.0015(3) 0.56664(18) 0.12522(16) 0.0433(6) Uani 1 1 d . . .
O4 O 0.1254(4) 1.1532(2) -0.4499(2) 0.0621(8) Uani 1 1 d . . .
C4 C 0.5565(3) 0.4445(2) -0.3609(2) 0.0283(6) Uani 1 1 d . . .
N4 N 0.5041(4) 0.1494(2) -0.1228(2) 0.0470(7) Uani 1 1 d . A .
H4A H 0.4025 0.1661 -0.1141 0.056 Uiso 1 1 calc R . .
O5 O 0.3572(2) 0.3580(2) -0.29324(19) 0.0434(6) Uani 1 1 d . . .
C5 C 0.7021(3) 0.4385(2) -0.4092(2) 0.0297(6) Uani 1 1 d . . .
H5A H 0.7668 0.3687 -0.4163 0.036 Uiso 1 1 calc R . .
C6 C 0.4957(3) 0.3440(2) -0.3232(2) 0.0304(6) Uani 1 1 d . . .
O6 O 0.7151(6) 0.1376(5) -0.0508(5) 0.0585(11) Uani 0.578(6) 1 d PU A 1
O6' O 0.7490(8) 0.1909(7) -0.0996(6) 0.0585(11) Uani 0.422(6) 1 d P A 2
C7 C 0.5404(4) 0.1426(3) -0.3032(2) 0.0335(6) Uani 1 1 d . . .
H7A H 0.4249 0.1662 -0.3132 0.040 Uiso 1 1 calc R . .
C8 C 0.6172(5) 0.0675(3) -0.3760(3) 0.0474(8) Uani 1 1 d . . .
H8A H 0.5920 0.1094 -0.4456 0.057 Uiso 1 1 calc R . .
H8B H 0.7319 0.0451 -0.3685 0.057 Uiso 1 1 calc R . .
C9 C 0.5604(5) -0.0365(3) -0.3562(3) 0.0545(9) Uani 1 1 d . . .
H9A H 0.4474 -0.0148 -0.3703 0.065 Uiso 1 1 calc R . .
H9B H 0.6159 -0.0841 -0.4015 0.065 Uiso 1 1 calc R . .
C10 C 0.5908(8) -0.1008(3) -0.2469(4) 0.0797(16) Uani 1 1 d . . .
H10A H 0.7046 -0.1296 -0.2349 0.096 Uiso 1 1 calc R . .
H10B H 0.5474 -0.1641 -0.2343 0.096 Uiso 1 1 calc R . .
C11 C 0.5134(8) -0.0249(4) -0.1735(3) 0.0862(18) Uani 1 1 d . . .
H11A H 0.3988 -0.0005 -0.1823 0.103 Uiso 1 1 calc R . .
H11B H 0.5363 -0.0669 -0.1038 0.103 Uiso 1 1 calc R . .
C12 C 0.5751(5) 0.0770(3) -0.1930(3) 0.0463(8) Uani 1 1 d . . .
H12A H 0.6907 0.0511 -0.1832 0.056 Uiso 1 1 calc R . .
C13 C 0.5850(5) 0.1902(3) -0.0724(3) 0.0623(12) Uani 1 1 d . . .
C14 C 0.4975(4) 0.2774(3) -0.0151(2) 0.0422(8) Uani 1 1 d . A .
C15 C 0.5838(5) 0.3078(3) 0.0488(3) 0.0545(9) Uani 1 1 d . . .
H15A H 0.6930 0.2747 0.0558 0.065 Uiso 1 1 calc R A .
C16 C 0.5060(5) 0.3877(4) 0.1018(3) 0.0598(11) Uani 1 1 d . A .
H16A H 0.5616 0.4087 0.1459 0.072 Uiso 1 1 calc R . .
C17 C 0.3455(5) 0.4358(3) 0.0886(3) 0.0498(9) Uani 1 1 d . . .
H17A H 0.2937 0.4889 0.1257 0.060 Uiso 1 1 calc R A .
C18 C 0.3372(4) 0.3319(3) -0.0255(3) 0.0412(8) Uani 1 1 d . . .
H18A H 0.2797 0.3131 -0.0701 0.049 Uiso 1 1 calc R A .
C19 C 0.0639(3) 0.6697(2) -0.1872(2) 0.0253(6) Uani 1 1 d . . .
C20 C 0.0718(3) 0.7878(2) -0.2313(2) 0.0248(5) Uani 1 1 d . . .
C21 C 0.0312(4) 0.8668(2) -0.1723(2) 0.0333(6) Uani 1 1 d . . .
H21A H 0.0049 0.8459 -0.1039 0.040 Uiso 1 1 calc R . .
C22 C 0.0293(4) 0.9769(2) -0.2143(2) 0.0352(7) Uani 1 1 d . . .
H22A H 0.0014 1.0291 -0.1737 0.042 Uiso 1 1 calc R . .
C23 C 0.0686(3) 1.0100(2) -0.3159(2) 0.0275(6) Uani 1 1 d . . .
C24 C 0.0565(4) 1.1309(2) -0.3645(2) 0.0330(6) Uani 1 1 d . . .
C25 C 0.1140(4) 0.9303(2) -0.3743(2) 0.0329(6) Uani 1 1 d . . .
H25A H 0.1447 0.9506 -0.4419 0.039 Uiso 1 1 calc R . .
C26 C 0.1140(4) 0.8207(2) -0.3326(2) 0.0299(6) Uani 1 1 d . . .
H26A H 0.1427 0.7684 -0.3731 0.036 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'
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_1
_geom_angle_site_symmetry_3
O2W Co1 O2W 180.0 . 2_764
O2W Co1 O1W 90.67(8) . .
O2W Co1 O1W 89.33(8) 2_764 .
O2W Co1 O1W 89.33(8) . 2_764
O2W Co1 O1W 90.67(8) 2_764 2_764
O1W Co1 O1W 179.999(1) . 2_764
O2W Co1 N1 93.37(9) . .
O2W Co1 N1 86.63(9) 2_764 .
O1W Co1 N1 89.40(9) . .
O1W Co1 N1 90.60(9) 2_764 .
O2W Co1 N1 86.63(9) . 2_764
O2W Co1 N1 93.37(9) 2_764 2_764
O1W Co1 N1 90.60(9) . 2_764
O1W Co1 N1 89.40(9) 2_764 2_764
N1 Co1 N1 180.00(5) . 2_764
C1 N1 C5 117.8(3) . .
C1 N1 Co1 123.7(2) . .
C5 N1 Co1 117.99(18) . .
C19 O1 Co2 130.30(18) . .
N1 C1 C2 122.7(3) . .
O3W Co2 O3W 180.0 . 2_565
O3W Co2 O1 88.86(8) . .
O3W Co2 O1 91.14(8) 2_565 .
O3W Co2 O1 91.14(8) . 2_565
O3W Co2 O1 88.86(8) 2_565 2_565
O1 Co2 O1 180.0 . 2_565
O3W Co2 N2 89.49(10) . .
O3W Co2 N2 90.51(10) 2_565 .
O1 Co2 N2 91.32(9) . .
O1 Co2 N2 88.68(9) 2_565 .
O3W Co2 N2 90.51(10) . 2_565
O3W Co2 N2 89.49(10) 2_565 2_565
O1 Co2 N2 88.68(9) . 2_565
O1 Co2 N2 91.32(9) 2_565 2_565
N2 Co2 N2 180.0 . 2_565
C17 N2 C18 116.6(3) . .
C17 N2 Co2 121.5(2) . .
C18 N2 Co2 121.8(2) . .
C3 C2 C1 119.1(3) . .
C6 N3 C7 121.9(2) . .
C2 C3 C4 119.2(3) . .
C5 C4 C3 117.9(3) . .
C5 C4 C6 122.9(3) . .
C3 C4 C6 119.1(3) . .
C13 N4 C12 124.2(4) . .
N1 C5 C4 123.3(3) . .
O5 C6 N3 122.7(3) . .
O5 C6 C4 119.1(3) . .
N3 C6 C4 118.2(2) . .
N3 C7 C8 110.7(3) . .
N3 C7 C12 111.6(3) . .
C8 C7 C12 109.9(3) . .
C9 C8 C7 111.9(3) . .
C10 C9 C8 110.6(3) . .
C9 C10 C11 110.5(4) . .
C12 C11 C10 111.0(4) . .
N4 C12 C11 111.7(3) . .
N4 C12 C7 110.2(3) . .
C11 C12 C7 109.4(3) . .
O6 C13 N4 117.3(4) . .
O6 C13 O6' 39.5(4) . .
N4 C13 O6' 122.1(4) . .
O6 C13 C14 120.1(4) . .
N4 C13 C14 119.3(4) . .
O6' C13 C14 114.1(4) . .
C18 C14 C15 118.1(3) . .
C18 C14 C13 123.8(3) . .
C15 C14 C13 118.1(3) . .
C16 C15 C14 119.1(4) . .
C17 C16 C15 119.0(3) . .
N2 C17 C16 123.4(3) . .
N2 C18 C14 123.8(3) . .
O2 C19 O1 125.1(2) . .
O2 C19 C20 118.1(2) . .
O1 C19 C20 116.7(2) . .
C21 C20 C26 118.5(2) . .
C21 C20 C19 120.5(2) . .
C26 C20 C19 120.9(2) . .
C20 C21 C22 120.6(3) . .
C21 C22 C23 120.8(3) . .
C22 C23 C25 118.7(3) . .
C22 C23 C24 121.4(3) . .
C25 C23 C24 119.8(3) . .
O3 C24 O4 123.0(3) . .
O3 C24 C23 118.5(3) . .
O4 C24 C23 118.5(3) . .
C26 C25 C23 120.4(3) . .
C25 C26 C20 120.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2W 2.0599(19) .
Co1 O2W 2.0599(19) 2_764
Co1 O1W 2.0877(18) .
Co1 O1W 2.0877(18) 2_764
Co1 N1 2.174(2) .
Co1 N1 2.174(2) 2_764
N1 C1 1.332(4) .
N1 C5 1.343(4) .
O1 C19 1.255(3) .
O1 Co2 2.0889(18) .
C1 C2 1.381(5) .
Co2 O3W 2.066(2) .
Co2 O3W 2.066(2) 2_565
Co2 O1 2.0889(18) 2_565
Co2 N2 2.237(3) .
Co2 N2 2.237(3) 2_565
O2 C19 1.250(3) .
N2 C17 1.341(4) .
N2 C18 1.341(4) .
C2 C3 1.376(5) .
N3 C6 1.336(4) .
N3 C7 1.461(4) .
O3 C24 1.238(4) .
C3 C4 1.388(4) .
O4 C24 1.273(4) .
C4 C5 1.382(4) .
C4 C6 1.503(4) .
N4 C13 1.307(5) .
N4 C12 1.461(4) .
O5 C6 1.228(4) .
O6 C13 1.161(6) .
O6' C13 1.464(9) .
C7 C8 1.521(4) .
C7 C12 1.528(4) .
C8 C9 1.518(5) .
C9 C10 1.509(6) .
C10 C11 1.535(6) .
C11 C12 1.518(6) .
C13 C14 1.501(5) .
C14 C18 1.376(5) .
C14 C15 1.381(5) .
C15 C16 1.374(5) .
C16 C17 1.369(6) .
C19 C20 1.510(4) .
C20 C21 1.383(4) .
C20 C26 1.390(4) .
C21 C22 1.385(4) .
C22 C23 1.386(4) .
C23 C25 1.386(4) .
C23 C24 1.507(4) .
C25 C26 1.383(4) .
