#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:08:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180467 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/36/7213655.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_7213655
loop_
_publ_author_name
'Wang, Shuai-Hua'
'Zheng, Fa-Kun'
'Wu, Mei-Feng'
'Liu, Zhi-Fa'
'Chen, Jun'
'Xiao, Yu'
'Li, Rong'
'Guo, Guo-Cong'
_publ_section_title
;
 Assembly of Co(ii)/Cu(ii)--azido polynuclear polymers: structural
 diversity and magnetic behavior
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2009
_journal_paper_doi               10.1039/c3ce42130a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '[Co4(N3)4(PTA)3(3-CV)2]n.nH2O '
_chemical_formula_sum            'C60 H42 Co4 N18 O13'
_chemical_formula_weight         1458.84
_chemical_melting_point          ?
_chemical_name_common            '[Co4(N3)4(PTA)3(3-CV)2]n.nH2O '
_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                 95.524(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2319(9)
_cell_length_b                   17.0040(13)
_cell_length_c                   33.097(3)
_cell_measurement_reflns_used    6403
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      2.1849
_cell_volume                     6291.7(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            17290
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.195
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0566
_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)+(0.0401P)²+13.2178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                4882
_reflns_number_total             5781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42130a.txt
_cod_data_source_block           2
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
/usr/data/users/saulius/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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        6291.8(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7213655
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 0.16011(4) 0.20226(3) 0.026136(14) 0.01975(15) Uani 1 1 d .
Co2 Co -0.02878(4) 0.11357(3) 0.085987(14) 0.02016(15) Uani 1 1 d .
O1 O -0.0552(2) 0.17075(16) 0.14295(7) 0.0265(6) Uani 1 1 d .
O2 O 0.0217(2) 0.05165(16) 0.14374(7) 0.0251(6) Uani 1 1 d .
O3 O 0.1472(2) 0.09312(15) 0.00745(7) 0.0239(6) Uani 1 1 d .
O4 O 0.0265(2) 0.03147(15) 0.04812(7) 0.0232(6) Uani 1 1 d .
O5 O 0.5206(2) -0.22848(16) 0.02305(8) 0.0317(7) Uani 1 1 d .
O6 O 0.3862(2) -0.29747(16) 0.05452(7) 0.0253(6) Uani 1 1 d .
N1 N -0.8624(7) -0.4686(4) 0.2186(2) 0.127(3) Uani 1 1 d .
N2 N -0.7378(3) -0.1067(2) 0.14264(9) 0.0253(7) Uani 1 1 d .
N3 N -0.1967(3) 0.05572(19) 0.08757(9) 0.0225(7) Uani 1 1 d .
N4 N 0.1480(3) 0.1652(2) 0.08685(9) 0.0255(8) Uani 1 1 d .
N5 N 0.1863(3) 0.2049(2) 0.11472(10) 0.0329(9) Uani 1 1 d .
N6 N 0.2213(4) 0.2470(3) 0.14144(12) 0.0548(12) Uani 1 1 d .
N7 N 0.3166(3) 0.26040(19) 0.03612(9) 0.0233(7) Uani 1 1 d .
N8 N 0.3980(3) 0.25078(19) 0.06236(10) 0.0258(8) Uani 1 1 d .
N9 N 0.4772(3) 0.2430(2) 0.08688(11) 0.0382(9) Uani 1 1 d .
C1 C -0.8549(7) -0.4011(4) 0.2210(2) 0.083(2) Uani 1 1 d .
C2 C -0.8422(5) -0.3161(4) 0.22411(16) 0.0580(15) Uani 1 1 d .
C3 C -0.8558(4) -0.2686(3) 0.18940(14) 0.0452(13) Uani 1 1 d .
H3A H -0.8754 -0.2919 0.1642 0.054 Uiso 1 1 calc R
C4 C -0.8162(5) -0.2811(4) 0.26146(16) 0.0618(16) Uani 1 1 d .
H4A H -0.8083 -0.3120 0.2848 0.074 Uiso 1 1 calc R
C5 C -0.8019(5) -0.2010(4) 0.26459(15) 0.0619(16) Uani 1 1 d .
H5A H -0.7843 -0.1781 0.2900 0.074 Uiso 1 1 calc R
C6 C -0.8135(4) -0.1535(3) 0.22964(14) 0.0501(13) Uani 1 1 d .
H6A H -0.8031 -0.0993 0.2317 0.060 Uiso 1 1 calc R
C7 C -0.8411(4) -0.1888(3) 0.19155(12) 0.0343(10) Uani 1 1 d .
C8 C -0.8547(4) -0.1390(3) 0.15336(12) 0.0304(10) Uani 1 1 d .
H8A H -0.8901 -0.1706 0.1310 0.036 Uiso 1 1 calc R
H8B H -0.9087 -0.0957 0.1572 0.036 Uiso 1 1 calc R
C9 C -0.7347(4) -0.0324(3) 0.12893(12) 0.0319(10) Uani 1 1 d .
H9A H -0.8033 -0.0015 0.1278 0.038 Uiso 1 1 calc R
C10 C -0.6402(4) -0.1531(3) 0.14331(12) 0.0303(10) Uani 1 1 d .
H10A H -0.6447 -0.2050 0.1518 0.036 Uiso 1 1 calc R
C11 C -0.5341(4) -0.1245(2) 0.13165(11) 0.0282(9) Uani 1 1 d .
H11A H -0.4671 -0.1568 0.1329 0.034 Uiso 1 1 calc R
C12 C -0.6308(3) -0.0019(3) 0.11664(13) 0.0313(10) Uani 1 1 d .
H12A H -0.6297 0.0497 0.1073 0.038 Uiso 1 1 calc R
C13 C -0.5268(3) -0.0470(2) 0.11790(11) 0.0248(9) Uani 1 1 d .
C14 C -0.4139(3) -0.0129(2) 0.10593(11) 0.0245(9) Uani 1 1 d .
C15 C -0.3986(4) 0.0680(3) 0.10474(12) 0.0311(10) Uani 1 1 d .
H15A H -0.4609 0.1012 0.1101 0.037 Uiso 1 1 calc R
C16 C -0.3176(4) -0.0586(3) 0.09581(13) 0.0322(10) Uani 1 1 d .
H16A H -0.3238 -0.1131 0.0949 0.039 Uiso 1 1 calc R
C17 C -0.2131(4) -0.0223(3) 0.08718(12) 0.0326(10) Uani 1 1 d .
H17A H -0.1502 -0.0539 0.0807 0.039 Uiso 1 1 calc R
C18 C -0.2914(3) 0.0991(2) 0.09566(12) 0.0287(9) Uani 1 1 d .
H18A H -0.2840 0.1536 0.0951 0.034 Uiso 1 1 calc R
C19 C -0.0138(3) 0.1115(2) 0.16221(11) 0.0234(9) Uani 1 1 d .
C20 C -0.0065(3) 0.1119(2) 0.20778(11) 0.0238(9) Uani 1 1 d .
C21 C -0.0026(4) 0.0414(2) 0.22879(11) 0.0314(10) Uani 1 1 d .
H21A H -0.0034 -0.0060 0.2147 0.038 Uiso 1 1 calc R
C22 C -0.0046(4) 0.1827(2) 0.22894(11) 0.0286(9) Uani 1 1 d .
H22A H -0.0095 0.2301 0.2148 0.034 Uiso 1 1 calc R
C23 C 0.1139(3) 0.0337(2) 0.02680(10) 0.0218(8) Uani 1 1 d .
C24 C 0.1867(3) -0.0388(2) 0.02484(10) 0.0209(8) Uani 1 1 d .
C25 C 0.3000(3) -0.0348(2) 0.01102(11) 0.0235(9) Uani 1 1 d .
H25A H 0.3257 0.0117 -0.0002 0.028 Uiso 1 1 calc R
C26 C 0.1467(3) -0.1097(2) 0.04015(11) 0.0227(9) Uani 1 1 d .
H26A H 0.0700 -0.1131 0.0484 0.027 Uiso 1 1 calc R
C27 C 0.2206(3) -0.1745(2) 0.04298(11) 0.0236(9) Uani 1 1 d .
H27A H 0.1937 -0.2217 0.0531 0.028 Uiso 1 1 calc R
C28 C 0.3747(3) -0.1001(2) 0.01391(11) 0.0248(9) Uani 1 1 d .
H28A H 0.4502 -0.0974 0.0047 0.030 Uiso 1 1 calc R
C29 C 0.3359(3) -0.1695(2) 0.03070(10) 0.0214(8) Uani 1 1 d .
C30 C 0.4200(3) -0.2376(2) 0.03665(11) 0.0222(9) Uani 1 1 d .
O1W O 0.0000 0.3935(6) 0.2500 0.236(7) Uani 1 2 d S
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
O5 Co1 O3 121.35(12) 3_455 .
O5 Co1 N7 113.24(13) 3_455 .
O3 Co1 N7 123.63(12) . .
O5 Co1 N4 95.99(12) 3_455 .
O3 Co1 N4 90.48(12) . .
N7 Co1 N4 97.16(12) . .
O5 Co1 N7 86.80(11) 3_455 7
O3 Co1 N7 89.39(11) . 7
N7 Co1 N7 80.28(13) . 7
N4 Co1 N7 176.81(12) . 7
O4 Co2 O6 110.88(10) . 3_455
O4 Co2 N3 91.26(11) . .
O6 Co2 N3 89.02(11) 3_455 .
O4 Co2 O1 158.26(10) . .
O6 Co2 O1 90.86(10) 3_455 .
N3 Co2 O1 89.42(11) . .
O4 Co2 N4 87.25(11) . .
O6 Co2 N4 95.17(12) 3_455 .
N3 Co2 N4 175.81(12) . .
O1 Co2 N4 90.51(11) . .
O4 Co2 O2 98.01(10) . .
O6 Co2 O2 150.62(10) 3_455 .
N3 Co2 O2 85.00(11) . .
O1 Co2 O2 60.40(10) . .
N4 Co2 O2 91.32(11) . .
O4 Co2 C19 128.35(12) . .
O6 Co2 C19 120.66(12) 3_455 .
N3 Co2 C19 86.73(12) . .
O1 Co2 C19 30.02(11) . .
N4 Co2 C19 91.12(12) . .
O2 Co2 C19 30.38(11) . .
C19 O1 Co2 90.4(2) . .
C19 O2 Co2 88.2(2) . .
C23 O3 Co1 127.6(2) . .
C23 O4 Co2 129.0(2) . .
C30 O5 Co1 130.3(3) . 3_545
C30 O6 Co2 134.5(2) . 3_545
C9 N2 C10 120.6(3) . .
C9 N2 C8 118.4(3) . .
C10 N2 C8 120.8(3) . .
C17 N3 C18 115.8(3) . .
C17 N3 Co2 125.3(3) . .
C18 N3 Co2 118.1(3) . .
N5 N4 Co1 121.0(3) . .
N5 N4 Co2 120.1(3) . .
Co1 N4 Co2 104.46(13) . .
N6 N5 N4 176.9(5) . .
N8 N7 Co1 129.6(3) . .
N8 N7 Co1 124.2(2) . 7
Co1 N7 Co1 99.72(13) . 7
N9 N8 N7 178.3(4) . .
N1 C1 C2 178.6(9) . .
C4 C2 C3 119.0(6) . .
C4 C2 C1 120.1(5) . .
C3 C2 C1 120.9(5) . .
C7 C3 C2 121.7(5) . .
C5 C4 C2 120.6(5) . .
C4 C5 C6 120.4(5) . .
C7 C6 C5 119.2(5) . .
C3 C7 C6 119.1(4) . .
C3 C7 C8 120.6(4) . .
C6 C7 C8 120.3(4) . .
N2 C8 C7 112.5(3) . .
N2 C9 C12 120.3(4) . .
N2 C10 C11 120.9(4) . .
C10 C11 C13 120.3(4) . .
C9 C12 C13 121.1(4) . .
C12 C13 C11 116.9(4) . .
C12 C13 C14 120.8(4) . .
C11 C13 C14 122.3(3) . .
C15 C14 C16 116.2(4) . .
C15 C14 C13 120.5(3) . .
C16 C14 C13 123.3(4) . .
C18 C15 C14 120.2(4) . .
C17 C16 C14 119.6(4) . .
N3 C17 C16 124.1(4) . .
N3 C18 C15 124.0(4) . .
O1 C19 O2 121.0(3) . .
O1 C19 C20 119.2(3) . .
O2 C19 C20 119.8(3) . .
O1 C19 Co2 59.60(18) . .
O2 C19 Co2 61.45(18) . .
C20 C19 Co2 178.8(3) . .
C21 C20 C22 119.9(3) . .
C21 C20 C19 119.8(3) . .
C22 C20 C19 120.3(3) . .
C20 C21 C21 120.0(2) . 2
C22 C22 C20 120.1(2) 2 .
O4 C23 O3 125.9(4) . .
O4 C23 C24 117.4(3) . .
O3 C23 C24 116.6(3) . .
C25 C24 C26 119.7(3) . .
C25 C24 C23 119.9(3) . .
C26 C24 C23 120.2(3) . .
C28 C25 C24 120.1(4) . .
C27 C26 C24 120.1(3) . .
C26 C27 C29 120.1(4) . .
C25 C28 C29 119.7(3) . .
C28 C29 C27 120.1(3) . .
C28 C29 C30 119.5(3) . .
C27 C29 C30 120.4(3) . .
O6 C30 O5 126.0(4) . .
O6 C30 C29 118.3(3) . .
O5 C30 C29 115.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.955(3) 3_455
Co1 O3 1.957(3) .
Co1 N7 2.016(3) .
Co1 N4 2.123(3) .
Co1 N7 2.196(3) 7
Co2 O4 2.014(2) .
Co2 O6 2.023(3) 3_455
Co2 N3 2.132(3) .
Co2 O1 2.167(2) .
Co2 N4 2.169(3) .
Co2 O2 2.208(3) .
Co2 C19 2.512(4) .
O1 C19 1.257(4) .
O2 C19 1.271(5) .
O3 C23 1.272(4) .
O4 C23 1.264(4) .
O5 C30 1.266(4) .
O5 Co1 1.955(3) 3_545
O6 C30 1.254(4) .
O6 Co2 2.023(3) 3_545
N1 C1 1.154(9) .
N2 C9 1.343(5) .
N2 C10 1.349(5) .
N2 C8 1.497(5) .
N3 C17 1.339(5) .
N3 C18 1.343(5) .
N4 N5 1.189(5) .
N5 N6 1.176(5) .
N7 N8 1.210(4) .
N7 Co1 2.196(3) 7
N8 N9 1.153(4) .
C1 C2 1.455(9) .
C2 C4 1.378(8) .
C2 C3 1.400(7) .
C3 C7 1.368(6) .
C4 C5 1.375(8) .
C5 C6 1.406(7) .
C6 C7 1.404(6) .
C7 C8 1.517(6) .
C9 C12 1.375(6) .
C10 C11 1.376(5) .
C11 C13 1.399(6) .
C12 C13 1.395(5) .
C13 C14 1.482(5) .
C14 C15 1.388(6) .
C14 C16 1.399(5) .
C15 C18 1.375(5) .
C16 C17 1.380(6) .
C19 C20 1.503(5) .
C20 C21 1.384(5) .
C20 C22 1.392(5) .
C21 C21 1.400(7) 2
C22 C22 1.388(7) 2
C23 C24 1.483(5) .
C24 C25 1.396(5) .
C24 C26 1.399(5) .
C25 C28 1.389(5) .
C26 C27 1.378(5) .
C27 C29 1.397(5) .
C28 C29 1.393(5) .
C29 C30 1.494(5) .
