#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:16:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179961 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/55/7025545.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_7025545
loop_
_publ_author_name
'Su, Shengqun'
'Guo, Zhiyong'
'Li, Guanghua'
'Deng, Ruiping'
'Song, Shuyan'
'Qin, Chao'
'Pan, Chengling'
'Guo, Huadong'
'Cao, Feng'
'Wang, Song'
'Zhang, Hongjie'
_publ_section_title
;
 Tetracarboxylate-based Co(II), Ni(II) and Cu(II) three-dimensional
 coordination polymers: syntheses, structures and magnetic properties.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9123
_journal_page_last               9130
_journal_paper_doi               10.1039/c001655a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C40 H36 Co3 N2 O20'
_chemical_formula_sum            'C40 H36 Co3 N2 O20'
_chemical_formula_weight         1041.50
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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                   16.223(3)
_cell_length_b                   10.633(2)
_cell_length_c                   25.188(5)
_cell_measurement_reflns_used    4263
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      1.62
_cell_volume                     4344.9(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22619
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.7228
_exptl_absorpt_correction_T_min  0.6847
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0301P)²+0.9072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                3697
_reflns_number_total             4263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001655a.txt
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 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:

'_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_cell_volume        4345.0(15)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7025545
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.062909(12) 0.344015(19) 0.381262(8) 0.01292(7) Uani 1 1 d .
Co2 Co 0.0000 0.5000 0.5000 0.01086(8) Uani 1 2 d S
O1 O 0.10356(6) 0.43945(10) 0.45219(4) 0.0161(2) Uani 1 1 d .
O2 O 0.17903(7) 0.29135(11) 0.41767(4) 0.0235(3) Uani 1 1 d .
O3 O 0.43837(6) 0.16612(10) 0.51183(4) 0.0173(2) Uani 1 1 d .
O4 O 0.48156(7) 0.27372(10) 0.58301(4) 0.0219(3) Uani 1 1 d .
O5 O 0.45369(7) 0.91691(10) 0.56758(4) 0.0188(2) Uani 1 1 d .
O6 O 0.48620(8) 1.01692(11) 0.64307(4) 0.0262(3) Uani 1 1 d .
O7 O 0.44237(7) 0.76840(10) 0.81340(4) 0.0205(3) Uani 1 1 d .
O8 O 0.36238(8) 0.60379(12) 0.80963(4) 0.0292(3) Uani 1 1 d .
C1 C 0.23143(9) 0.39212(14) 0.49575(6) 0.0155(3) Uani 1 1 d .
C2 C 0.30123(10) 0.31717(14) 0.49935(6) 0.0175(3) Uani 1 1 d .
H2 H 0.3110 0.2552 0.4741 0.080 Uiso 1 1 calc .
C3 C 0.35679(9) 0.33507(14) 0.54107(6) 0.0162(3) Uani 1 1 d .
C4 C 0.33956(9) 0.42441(14) 0.58028(6) 0.0163(3) Uani 1 1 d .
H4 H 0.3756 0.4341 0.6087 0.080 Uiso 1 1 calc .
C5 C 0.26933(9) 0.49878(13) 0.57731(6) 0.0147(3) Uani 1 1 d .
C6 C 0.21763(9) 0.48496(14) 0.53366(6) 0.0148(3) Uani 1 1 d .
H6 H 0.1729 0.5389 0.5297 0.080 Uiso 1 1 calc .
C7 C 0.24146(9) 0.58343(14) 0.62226(6) 0.0169(3) Uani 1 1 d .
H7A H 0.1999 0.6403 0.6085 0.080 Uiso 1 1 calc .
H7B H 0.2150 0.5314 0.6489 0.080 Uiso 1 1 calc .
C8 C 0.30685(9) 0.66107(14) 0.64936(6) 0.0145(3) Uani 1 1 d .
C9 C 0.35170(9) 0.75188(14) 0.62182(6) 0.0153(3) Uani 1 1 d .
H9 H 0.3444 0.7601 0.5854 0.080 Uiso 1 1 calc .
C10 C 0.40705(9) 0.83032(14) 0.64783(6) 0.0151(3) Uani 1 1 d .
C11 C 0.42015(10) 0.81534(14) 0.70237(6) 0.0163(3) Uani 1 1 d .
H11 H 0.4569 0.8677 0.7201 0.080 Uiso 1 1 calc .
C12 C 0.37797(9) 0.72175(14) 0.72996(6) 0.0164(3) Uani 1 1 d .
C13 C 0.32103(10) 0.64713(14) 0.70344(6) 0.0171(3) Uani 1 1 d .
H13 H 0.2918 0.5866 0.7223 0.080 Uiso 1 1 calc .
C14 C 0.16872(9) 0.37240(14) 0.45314(6) 0.0151(3) Uani 1 1 d .
C15 C 0.43189(9) 0.25180(14) 0.54538(6) 0.0147(3) Uani 1 1 d .
C16 C 0.45326(10) 0.92912(14) 0.61681(6) 0.0160(3) Uani 1 1 d .
C17 C 0.39444(10) 0.69655(15) 0.78732(6) 0.0171(3) 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'
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
O6 Co1 O4 100.65(5) 4_466 4_456
O6 Co1 O7 98.33(5) 4_466 2_564
O4 Co1 O7 89.03(4) 4_456 2_564
O6 Co1 O1 95.45(4) 4_466 .
O4 Co1 O1 96.99(4) 4_456 .
O7 Co1 O1 163.68(4) 2_564 .
O6 Co1 O2 148.14(5) 4_466 .
O4 Co1 O2 102.60(5) 4_456 .
O7 Co1 O2 103.53(4) 2_564 .
O1 Co1 O2 60.39(4) . .
O6 Co1 O8 84.72(5) 4_466 2_564
O4 Co1 O8 149.38(4) 4_456 2_564
O7 Co1 O8 60.35(4) 2_564 2_564
O1 Co1 O8 112.61(4) . 2_564
O2 Co1 O8 86.25(5) . 2_564
O6 Co1 C17 90.55(5) 4_466 2_564
O4 Co1 C17 119.52(5) 4_456 2_564
O7 Co1 C17 30.52(5) 2_564 2_564
O1 Co1 C17 141.20(5) . 2_564
O2 Co1 C17 96.61(5) . 2_564
O8 Co1 C17 29.87(5) 2_564 2_564
O6 Co1 C14 123.33(5) 4_466 .
O4 Co1 C14 101.47(5) 4_456 .
O7 Co1 C14 133.37(5) 2_564 .
O1 Co1 C14 30.49(4) . .
O2 Co1 C14 29.90(4) . .
O8 Co1 C14 100.41(5) 2_564 .
C17 Co1 C14 120.86(5) 2_564 .
O3 Co2 O3 180.00(6) 8_665 4_456
O3 Co2 O5 85.90(4) 8_665 4_466
O3 Co2 O5 94.10(4) 4_456 4_466
O3 Co2 O5 94.10(4) 8_665 8_655
O3 Co2 O5 85.90(4) 4_456 8_655
O5 Co2 O5 180.00(3) 4_466 8_655
O3 Co2 O1 87.63(4) 8_665 .
O3 Co2 O1 92.37(4) 4_456 .
O5 Co2 O1 87.19(4) 4_466 .
O5 Co2 O1 92.81(4) 8_655 .
O3 Co2 O1 92.37(4) 8_665 5_566
O3 Co2 O1 87.63(4) 4_456 5_566
O5 Co2 O1 92.81(4) 4_466 5_566
O5 Co2 O1 87.19(4) 8_655 5_566
O1 Co2 O1 180.0 . 5_566
C14 O1 Co1 90.34(9) . .
C14 O1 Co2 143.04(10) . .
Co1 O1 Co2 111.29(5) . .
C14 O2 Co1 90.45(9) . .
C15 O3 Co2 140.22(10) . 4_556
C15 O4 Co1 129.23(10) . 4_556
C16 O5 Co2 141.20(11) . 4_566
C16 O6 Co1 129.83(10) . 4_566
C17 O7 Co1 93.08(9) . 2_565
C17 O8 Co1 86.65(9) . 2_565
C2 C1 C6 119.59(14) . .
C2 C1 C14 121.48(13) . .
C6 C1 C14 118.89(13) . .
C1 C2 C3 119.82(14) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 119.65(14) . .
C2 C3 C15 119.65(13) . .
C4 C3 C15 120.57(13) . .
C5 C4 C3 120.84(14) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 118.50(13) . .
C4 C5 C7 122.87(13) . .
C6 C5 C7 118.26(13) . .
C5 C6 C1 121.36(14) . .
C5 C6 H6 119.3 . .
C1 C6 H6 119.3 . .
C8 C7 C5 116.97(13) . .
C8 C7 H7A 108.1 . .
C5 C7 H7A 108.1 . .
C8 C7 H7B 108.1 . .
C5 C7 H7B 108.1 . .
H7A C7 H7B 107.3 . .
C13 C8 C9 118.39(14) . .
C13 C8 C7 120.13(14) . .
C9 C8 C7 121.41(13) . .
C10 C9 C8 121.22(14) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 119.52(14) . .
C9 C10 C16 119.66(14) . .
C11 C10 C16 120.81(14) . .
C12 C11 C10 119.76(14) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C13 C12 C11 119.66(14) . .
C13 C12 C17 118.79(14) . .
C11 C12 C17 121.52(14) . .
C12 C13 C8 121.37(14) . .
C12 C13 H13 119.3 . .
C8 C13 H13 119.3 . .
O2 C14 O1 118.82(13) . .
O2 C14 C1 121.21(13) . .
O1 C14 C1 119.97(13) . .
O2 C14 Co1 59.65(8) . .
O1 C14 Co1 59.17(7) . .
C1 C14 Co1 178.83(11) . .
O3 C15 O4 126.04(14) . .
O3 C15 C3 116.59(13) . .
O4 C15 C3 117.36(13) . .
O5 C16 O6 126.55(15) . .
O5 C16 C10 116.45(14) . .
O6 C16 C10 116.99(13) . .
O8 C17 O7 119.76(14) . .
O8 C17 C12 120.18(14) . .
O7 C17 C12 120.06(14) . .
O8 C17 Co1 63.48(8) . 2_565
O7 C17 Co1 56.40(8) . 2_565
C12 C17 Co1 174.25(11) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6 2.0276(11) 4_466
Co1 O4 2.0295(11) 4_456
Co1 O7 2.0876(11) 2_564
Co1 O1 2.1580(11) .
Co1 O2 2.1687(12) .
Co1 O8 2.2432(12) 2_564
Co1 C17 2.5028(16) 2_564
Co1 C14 2.5131(15) .
Co2 O3 2.0515(11) 8_665
Co2 O3 2.0515(11) 4_456
Co2 O5 2.0598(11) 4_466
Co2 O5 2.0598(11) 8_655
Co2 O1 2.1650(11) .
Co2 O1 2.1650(11) 5_566
O1 C14 1.2752(18) .
O2 C14 1.2527(18) .
O3 C15 1.2471(18) .
O3 Co2 2.0515(11) 4_556
O4 C15 1.2658(18) .
O4 Co1 2.0295(11) 4_556
O5 C16 1.2467(18) .
O5 Co2 2.0598(11) 4_566
O6 C16 1.2628(19) .
O6 Co1 2.0276(11) 4_566
O7 C17 1.2728(19) .
O7 Co1 2.0876(11) 2_565
O8 C17 1.249(2) .
O8 Co1 2.2432(12) 2_565
C1 C2 1.388(2) .
C1 C6 1.392(2) .
C1 C14 1.494(2) .
C2 C3 1.397(2) .
C2 H2 0.9300 .
C3 C4 1.399(2) .
C3 C15 1.510(2) .
C4 C5 1.389(2) .
C4 H4 0.9300 .
C5 C6 1.391(2) .
C5 C7 1.515(2) .
C6 H6 0.9300 .
C7 C8 1.508(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C13 1.390(2) .
C8 C9 1.394(2) .
C9 C10 1.390(2) .
C9 H9 0.9300 .
C10 C11 1.399(2) .
C10 C16 1.509(2) .
C11 C12 1.393(2) .
C11 H11 0.9300 .
C12 C13 1.389(2) .
C12 C17 1.494(2) .
C13 H13 0.9300 .
C17 Co1 2.5028(16) 2_565
