#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:08:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180467 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/36/7213654.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_7213654
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(4-CV)2]n.2nH2O'
_chemical_formula_sum            'C60 H44 Co4 N18 O14'
_chemical_formula_weight         1476.85
_chemical_melting_point          ?
_chemical_name_common            '[Co4(N3)4(PTA)3(4-CV)2]n.2nH2O'
_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                 92.110(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2796(5)
_cell_length_b                   16.9872(8)
_cell_length_c                   33.1264(17)
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      2.1679
_cell_volume                     6343.0(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21902
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0494
_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)+(0.1005P)²+6.8685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                5290
_reflns_number_total             5884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42130a.txt
_cod_data_source_block           1
_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_sg_symbol_H-M      C2/c
_cod_database_code               7213654
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 0.65653(4) 0.70294(2) 0.027159(13) 0.03046(17) Uani 1 1 d .
Co2 Co 0.45939(4) 0.61260(3) 0.086855(13) 0.02984(16) Uani 1 1 d .
O1 O 0.4301(2) 0.66602(15) 0.14497(7) 0.0449(6) Uani 1 1 d .
O2 O 0.5031(2) 0.54642(16) 0.14326(7) 0.0457(7) Uani 1 1 d .
O3 O 0.3793(2) 0.70281(14) 0.05654(8) 0.0393(6) Uani 1 1 d .
O4 O 0.5162(2) 0.76962(16) 0.02363(9) 0.0547(8) Uani 1 1 d .
O5 O 0.0215(2) 1.03224(13) 0.04864(7) 0.0368(5) Uani 1 1 d .
O6 O 0.1506(2) 1.09333(13) 0.00904(8) 0.0414(6) Uani 1 1 d .
N1 N -0.3196(9) 0.0428(8) 0.2879(3) 0.228(6) Uani 1 1 d .
N2 N -0.2510(3) 0.3884(2) 0.14449(10) 0.0451(8) Uani 1 1 d .
N3 N 0.2910(3) 0.55299(17) 0.08702(9) 0.0373(7) Uani 1 1 d .
N4 N 0.6347(3) 0.66739(19) 0.08783(9) 0.0424(7) Uani 1 1 d .
N5 N 0.6725(3) 0.7037(2) 0.11575(10) 0.0499(8) Uani 1 1 d .
N6 N 0.7034(5) 0.7432(3) 0.14307(14) 0.0908(16) Uani 1 1 d .
N7 N 0.8117(3) 0.76082(18) 0.03549(9) 0.0404(7) Uani 1 1 d .
N8 N 0.8873(3) 0.7539(2) 0.06122(10) 0.0459(8) Uani 1 1 d .
N9 N 0.9627(4) 0.7485(3) 0.08537(14) 0.0869(16) Uani 1 1 d .
C1 C -0.3252(8) 0.0987(8) 0.2682(3) 0.166(5) Uani 1 1 d .
C2 C -0.3363(6) 0.1698(7) 0.2427(2) 0.118(3) Uani 1 1 d .
C3 C -0.3764(7) 0.1562(5) 0.2044(2) 0.108(2) Uani 1 1 d .
H3A H -0.3968 0.1055 0.1961 0.130 Uiso 1 1 calc R
C4 C -0.3070(7) 0.2446(8) 0.2551(2) 0.132(4) Uani 1 1 d .
H4A H -0.2809 0.2536 0.2816 0.158 Uiso 1 1 calc R
C5 C -0.3161(6) 0.3061(5) 0.22847(19) 0.100(2) Uani 1 1 d .
H5A H -0.2952 0.3566 0.2370 0.120 Uiso 1 1 calc R
C6 C -0.3867(5) 0.2195(4) 0.17732(17) 0.0806(16) Uani 1 1 d .
H6A H -0.4150 0.2104 0.1510 0.097 Uiso 1 1 calc R
C7 C -0.3562(4) 0.2940(3) 0.18878(14) 0.0580(11) Uani 1 1 d .
C8 C -0.3670(4) 0.3584(3) 0.15847(16) 0.0616(12) Uani 1 1 d .
H8A H -0.4101 0.4017 0.1701 0.074 Uiso 1 1 calc R
H8B H -0.4134 0.3394 0.1352 0.074 Uiso 1 1 calc R
C9 C -0.1533(4) 0.3421(2) 0.14416(13) 0.0496(10) Uani 1 1 d .
H9A H -0.1572 0.2905 0.1534 0.060 Uiso 1 1 calc R
C10 C -0.2474(3) 0.4621(2) 0.13031(13) 0.0489(10) Uani 1 1 d .
H10A H -0.3154 0.4931 0.1303 0.059 Uiso 1 1 calc R
C11 C -0.0488(4) 0.3709(2) 0.13028(13) 0.0468(9) Uani 1 1 d .
H11A H 0.0178 0.3386 0.1303 0.056 Uiso 1 1 calc R
C12 C -0.1453(4) 0.4922(2) 0.11582(14) 0.0507(10) Uani 1 1 d .
H12A H -0.1451 0.5432 0.1056 0.061 Uiso 1 1 calc R
C13 C -0.0410(3) 0.4478(2) 0.11615(11) 0.0397(8) Uani 1 1 d .
C14 C 0.0723(3) 0.4830(2) 0.10360(11) 0.0399(8) Uani 1 1 d .
C15 C 0.0857(4) 0.5632(2) 0.09999(16) 0.0597(12) Uani 1 1 d .
H15A H 0.0209 0.5961 0.1032 0.072 Uiso 1 1 calc R
C16 C 0.1719(4) 0.4386(3) 0.09570(19) 0.0712(15) Uani 1 1 d .
H16A H 0.1678 0.3840 0.0958 0.085 Uiso 1 1 calc R
C17 C 0.2781(4) 0.4761(3) 0.08757(17) 0.0654(13) Uani 1 1 d .
H17A H 0.3435 0.4450 0.0822 0.078 Uiso 1 1 calc R
C18 C 0.1935(4) 0.5948(2) 0.09179(16) 0.0571(12) Uani 1 1 d .
H18A H 0.1987 0.6492 0.0894 0.068 Uiso 1 1 calc R
C19 C 0.4717(3) 0.6060(2) 0.16284(11) 0.0387(8) Uani 1 1 d .
C20 C 0.4848(3) 0.6062(2) 0.20820(11) 0.0399(8) Uani 1 1 d .
C21 C 0.4916(4) 0.6759(2) 0.22946(12) 0.0522(10) Uani 1 1 d .
H21A H 0.4846 0.7235 0.2157 0.063 Uiso 1 1 calc R
C22 C 0.4936(5) 0.5363(2) 0.22907(12) 0.0558(11) Uani 1 1 d .
H22A H 0.4911 0.4888 0.2151 0.067 Uiso 1 1 calc R
C23 C 0.4145(3) 0.7615(2) 0.03790(11) 0.0349(8) Uani 1 1 d .
C24 C 0.3318(3) 0.82977(19) 0.03158(10) 0.0310(7) Uani 1 1 d .
C25 C 0.3734(3) 0.8991(2) 0.01494(11) 0.0365(8) Uani 1 1 d .
H25A H 0.4505 0.9017 0.0060 0.044 Uiso 1 1 calc R
C26 C 0.2154(3) 0.82530(19) 0.04378(11) 0.0345(7) Uani 1 1 d .
H26A H 0.1865 0.7783 0.0539 0.041 Uiso 1 1 calc R
C27 C 0.1427(3) 0.89049(19) 0.04086(11) 0.0344(8) Uani 1 1 d .
H27A H 0.0649 0.8873 0.0492 0.041 Uiso 1 1 calc R
C28 C 0.3004(3) 0.9642(2) 0.01175(11) 0.0370(8) Uani 1 1 d .
H28A H 0.3280 1.0104 0.0004 0.044 Uiso 1 1 calc R
C29 C 0.1850(3) 0.96083(19) 0.02555(10) 0.0310(7) Uani 1 1 d .
C30 C 0.1124(3) 1.03435(19) 0.02782(10) 0.0319(7) Uani 1 1 d .
O1W O -0.658(3) 0.3772(17) 0.1771(9) 0.646(19) Uiso 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
O4 Co1 O6 121.12(13) . 3_545
O4 Co1 N7 115.09(13) . .
O6 Co1 N7 121.70(12) 3_545 .
O4 Co1 N4 95.76(12) . .
O6 Co1 N4 90.90(12) 3_545 .
N7 Co1 N4 98.01(12) . .
O4 Co1 N7 86.61(12) . 7_665
O6 Co1 N7 88.96(11) 3_545 7_665
N7 Co1 N7 79.79(13) . 7_665
N4 Co1 N7 177.31(11) . 7_665
O5 Co2 O3 111.21(10) 3_545 .
O5 Co2 N3 90.58(10) 3_545 .
O3 Co2 N3 88.85(11) . .
O5 Co2 O1 156.21(10) 3_545 .
O3 Co2 O1 92.51(10) . .
N3 Co2 O1 91.79(11) . .
O5 Co2 N4 87.83(11) 3_545 .
O3 Co2 N4 94.12(11) . .
N3 Co2 N4 176.99(12) . .
O1 Co2 N4 88.63(11) . .
O5 Co2 O2 96.58(10) 3_545 .
O3 Co2 O2 151.77(10) . .
N3 Co2 O2 85.89(11) . .
O1 Co2 O2 60.02(9) . .
N4 Co2 O2 91.74(11) . .
O5 Co2 C19 126.36(11) 3_545 .
O3 Co2 C19 122.42(11) . .
N3 Co2 C19 89.59(12) . .
O1 Co2 C19 30.04(10) . .
N4 Co2 C19 89.29(12) . .
O2 Co2 C19 30.01(11) . .
C19 O1 Co2 90.7(2) . .
C19 O2 Co2 88.2(2) . .
C23 O3 Co2 135.0(2) . .
C23 O4 Co1 131.4(2) . .
C30 O5 Co2 129.6(2) . 3_455
C30 O6 Co1 127.7(2) . 3_455
C10 N2 C9 120.4(4) . .
C10 N2 C8 117.8(3) . .
C9 N2 C8 121.7(4) . .
C17 N3 C18 116.0(4) . .
C17 N3 Co2 124.5(3) . .
C18 N3 Co2 119.0(3) . .
N5 N4 Co1 122.9(3) . .
N5 N4 Co2 122.4(3) . .
Co1 N4 Co2 104.11(13) . .
N6 N5 N4 175.3(5) . .
N8 N7 Co1 130.2(3) . .
N8 N7 Co1 124.4(3) . 7_665
Co1 N7 Co1 100.21(13) . 7_665
N9 N8 N7 177.9(4) . .
N1 C1 C2 178.2(11) . .
C3 C2 C4 120.4(7) . .
C3 C2 C1 114.6(11) . .
C4 C2 C1 125.0(9) . .
C2 C3 C6 119.1(8) . .
C5 C4 C2 120.3(7) . .
C4 C5 C7 120.7(7) . .
C7 C6 C3 121.4(6) . .
C6 C7 C5 118.2(6) . .
C6 C7 C8 118.8(4) . .
C5 C7 C8 123.0(5) . .
C7 C8 N2 114.2(4) . .
N2 C9 C11 120.4(4) . .
N2 C10 C12 120.8(4) . .
C9 C11 C13 120.9(4) . .
C10 C12 C13 121.1(4) . .
C11 C13 C12 116.5(4) . .
C11 C13 C14 122.6(3) . .
C12 C13 C14 120.8(3) . .
C15 C14 C16 115.4(4) . .
C15 C14 C13 121.5(3) . .
C16 C14 C13 123.1(3) . .
C18 C15 C14 120.5(4) . .
C14 C16 C17 119.9(4) . .
N3 C17 C16 123.6(4) . .
N3 C18 C15 124.3(4) . .
O2 C19 O1 121.0(3) . .
O2 C19 C20 119.8(3) . .
O1 C19 C20 119.2(3) . .
O2 C19 Co2 61.79(18) . .
O1 C19 Co2 59.26(18) . .
C20 C19 Co2 176.4(3) . .
C22 C20 C21 118.9(4) . .
C22 C20 C19 120.2(3) . .
C21 C20 C19 120.9(3) . .
C21 C21 C20 120.8(2) 2_655 .
C20 C22 C22 120.3(2) . 2_655
O3 C23 O4 125.7(3) . .
O3 C23 C24 118.7(3) . .
O4 C23 C24 115.6(3) . .
C25 C24 C26 119.8(3) . .
C25 C24 C23 119.6(3) . .
C26 C24 C23 120.5(3) . .
C28 C25 C24 120.0(3) . .
C27 C26 C24 120.1(3) . .
C26 C27 C29 120.3(3) . .
C25 C28 C29 120.2(3) . .
C27 C29 C28 119.5(3) . .
C27 C29 C30 120.2(3) . .
C28 C29 C30 120.0(3) . .
O5 C30 O6 126.3(3) . .
O5 C30 C29 117.5(3) . .
O6 C30 C29 116.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 1.946(2) .
Co1 O6 1.957(2) 3_545
Co1 N7 2.018(3) .
Co1 N4 2.121(3) .
Co1 N7 2.207(3) 7_665
Co2 O5 2.005(2) 3_545
Co2 O3 2.026(2) .
Co2 N3 2.152(3) .
Co2 O1 2.165(3) .
Co2 N4 2.185(3) .
Co2 O2 2.220(3) .
Co2 C19 2.518(4) .
O1 C19 1.261(4) .
O2 C19 1.260(4) .
O3 C23 1.245(4) .
O4 C23 1.264(4) .
O5 C30 1.257(4) .
O5 Co2 2.005(2) 3_455
O6 C30 1.263(4) .
O6 Co1 1.957(2) 3_455
N1 C1 1.153(11) .
N2 C10 1.338(5) .
N2 C9 1.354(5) .
N2 C8 1.494(5) .
N3 C17 1.315(5) .
N3 C18 1.324(5) .
N4 N5 1.178(5) .
N5 N6 1.170(5) .
N7 N8 1.189(4) .
N7 Co1 2.207(3) 7_665
N8 N9 1.149(5) .
C1 C2 1.477(12) .
C2 C3 1.353(11) .
C2 C4 1.372(12) .
C3 C6 1.401(8) .
C4 C5 1.368(11) .
C5 C7 1.390(8) .
C6 C7 1.361(7) .
C7 C8 1.487(7) .
C9 C11 1.372(6) .
C10 C12 1.364(6) .
C11 C13 1.391(5) .
C12 C13 1.398(5) .
C13 C14 1.485(5) .
C14 C15 1.376(5) .
C14 C16 1.386(6) .
C15 C18 1.365(6) .
C16 C17 1.391(6) .
C19 C20 1.504(5) .
C20 C22 1.376(5) .
C20 C21 1.378(5) .
C21 C21 1.367(8) 2_655
C22 C22 1.389(8) 2_655
C23 C24 1.498(4) .
C24 C25 1.390(5) .
C24 C26 1.390(5) .
C25 C28 1.380(5) .
C26 C27 1.380(4) .
C27 C29 1.390(5) .
C28 C29 1.396(5) .
C29 C30 1.497(4) .
