#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:51:56 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/89/4348960.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_4348960
loop_
_publ_author_name
'Seco, Jose M.'
'Oyarzabal, Itziar'
'Pérez-Yáñez, Sonia'
'Cepeda, Javier'
'Rodríguez-Diéguez, Antonio'
_publ_contact_author
;
Javier Cepeda Ruiz. Departamento de Quimica Aplicada, 
Facultad de Quimica, Universidad del Pais Vasco, UPV/EHU,  
Paseo Manuel de Lardizabal, 3, E-20018, Donostia, Spain
;
_publ_section_title
;
 Designing Multifunctional 5-Cyanoisophthalate-Based Coordination Polymers
 as Single-Molecule Magnets, Adsorbents, and Luminescent Materials.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11230
_journal_page_last               11248
_journal_paper_doi               10.1021/acs.inorgchem.6b01845
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C39 H37 Co3 N7 O16, 2(C3 H7 N O)'
_chemical_formula_structural     'C39 H37 Co3 N7 O16, 2(C3 H7 N O)'
_chemical_formula_sum            'C45 H51 Co3 N9 O18'
_chemical_formula_weight         1182.75
_chemical_name_systematic
;
Poly{[bis(mu4-5-cyanoisophthalato-k2O,O':kO':kO'':kO''')
(mu4-5-cyanoisophthalato-kO:kO':kO'':kO''')
tetradimethylformamidetricobalt(II)]bis(dimethylformamide)} 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 91.740(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.466(7)
_cell_length_b                   24.358(18)
_cell_length_c                   22.393(16)
_cell_measurement_reflns_used    10949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.434
_cell_measurement_theta_min      1.672
_cell_volume                     5161(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_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  0.0724
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10949
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        23.400
_diffrn_reflns_theta_max         23.434
_diffrn_reflns_theta_min         1.672
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3749
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0635P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2396
_reflns_number_total             3749
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01845_si_003.cif
_cod_data_source_block           Compound2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348960
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.0000 0.0000 0.5000 0.0376(3) Uani 1 2 d S . P
Co2 Co 0.04678(7) -0.12153(3) 0.58245(3) 0.0353(2) Uani 1 1 d . . .
C1A C -0.3274(5) -0.0849(2) 0.4996(2) 0.0339(13) Uani 1 1 d . . .
C11A C -0.1965(5) -0.1019(2) 0.5345(2) 0.0342(13) Uani 1 1 d . . .
O11A O -0.0778(3) -0.08116(15) 0.51677(14) 0.0341(9) Uani 1 1 d . . .
O12A O -0.1996(3) -0.13437(16) 0.57628(16) 0.0400(10) Uani 1 1 d . . .
C2A C -0.4608(5) -0.0882(2) 0.5236(2) 0.0334(13) Uani 1 1 d . . .
H2A H -0.4714 -0.1038 0.5611 0.040 Uiso 1 1 calc R U .
C3A C -0.5780(5) -0.0685(2) 0.4918(2) 0.0339(13) Uani 1 1 d . . .
C31A C -0.7236(5) -0.0671(2) 0.5183(2) 0.0339(14) Uani 1 1 d . . .
O31A O -0.7489(3) -0.09846(16) 0.56144(15) 0.0391(10) Uani 1 1 d . . .
O32A O -0.8085(3) -0.03481(16) 0.49264(16) 0.0442(10) Uani 1 1 d . . .
C4A C -0.5621(5) -0.0463(2) 0.4357(2) 0.0405(15) Uani 1 1 d . . .
H4A H -0.6404 -0.0324 0.4146 0.049 Uiso 1 1 calc R U .
C5A C -0.4307(5) -0.0445(3) 0.4106(2) 0.0415(15) Uani 1 1 d . . .
C51A C -0.4090(6) -0.0193(3) 0.3528(3) 0.0565(19) Uani 1 1 d . . .
N51A N -0.3898(5) 0.0028(3) 0.3095(3) 0.084(2) Uani 1 1 d . . .
C6A C -0.3127(5) -0.0640(2) 0.4428(2) 0.0408(15) Uani 1 1 d . . .
H6A H -0.2241 -0.0629 0.4260 0.049 Uiso 1 1 calc R U .
C1B C 0.0039(5) 0.0206(3) 0.6955(2) 0.0366(14) Uani 1 1 d . . .
C11B C 0.0114(5) -0.0108(3) 0.6382(3) 0.0384(14) Uani 1 1 d . . .
O11B O 0.0091(3) -0.06210(17) 0.64238(15) 0.0390(10) Uani 1 1 d . . .
O12B O 0.0205(3) 0.01708(16) 0.59124(16) 0.0435(10) Uani 1 1 d . . .
C2B C 0.0000 -0.0076(3) 0.7500 0.0354(19) Uani 1 2 d S T P
H2B H 0.0000 -0.0457 0.7500 0.042 Uiso 1 2 calc R U P
C5B C 0.0000 0.1042(4) 0.7500 0.060(3) Uani 1 2 d S T P
C51B C 0.0000 0.1637(5) 0.7500 0.101(4) Uani 1 2 d S T P
N51B N 0.0000 0.2107(4) 0.7500 0.144(5) Uani 1 2 d S T P
C6B C 0.0043(6) 0.0771(3) 0.6961(3) 0.0510(16) Uani 1 1 d . . .
H6B H 0.0075 0.0967 0.6605 0.061 Uiso 1 1 calc R U .
O1D O 0.1291(4) -0.16503(16) 0.65557(16) 0.0443(10) Uani 1 1 d . . .
C2D C 0.2068(5) -0.1381(3) 0.6912(3) 0.0427(15) Uani 1 1 d . . .
H2D H 0.2417 -0.1046 0.6782 0.051 Uiso 1 1 calc R U .
N3D N 0.2423(4) -0.1540(2) 0.7458(2) 0.0496(14) Uani 1 1 d . . .
C4D C 0.1940(7) -0.2059(3) 0.7708(3) 0.071(2) Uani 1 1 d . . .
H4D1 H 0.1424 -0.2262 0.7405 0.106 Uiso 1 1 calc R U .
H4D2 H 0.1336 -0.1986 0.8036 0.106 Uiso 1 1 calc R U .
H4D3 H 0.2741 -0.2269 0.7847 0.106 Uiso 1 1 calc R U .
C5D C 0.3275(6) -0.1192(3) 0.7860(2) 0.0607(19) Uani 1 1 d . . .
H5D1 H 0.3570 -0.0870 0.7649 0.091 Uiso 1 1 calc R U .
H5D2 H 0.4092 -0.1392 0.8002 0.091 Uiso 1 1 calc R U .
H5D3 H 0.2723 -0.1084 0.8193 0.091 Uiso 1 1 calc R U .
O1E O 0.0633(4) -0.18863(19) 0.5275(2) 0.0582(12) Uani 1 1 d . . .
C2E C 0.0623(18) -0.1915(5) 0.4795(6) 0.240(10) Uani 1 1 d . . .
H2E H 0.0465 -0.1572 0.4623 0.288 Uiso 1 1 calc R U .
N3E N 0.0767(14) -0.2290(4) 0.4379(4) 0.206(7) Uani 1 1 d D . .
C5E C 0.0734(15) -0.2831(5) 0.4529(6) 0.234(9) Uani 1 1 d D . .
H5E1 H 0.0647 -0.2866 0.4953 0.350 Uiso 1 1 calc R U .
H5E2 H 0.1592 -0.3005 0.4410 0.350 Uiso 1 1 calc R U .
H5E3 H -0.0059 -0.3004 0.4328 0.350 Uiso 1 1 calc R U .
C4E C 0.129(2) -0.2236(9) 0.3773(7) 0.51(3) Uani 1 1 d D . .
H4E1 H 0.1858 -0.1912 0.3748 0.764 Uiso 1 1 calc R U .
H4E2 H 0.0498 -0.2208 0.3494 0.764 Uiso 1 1 calc R U .
H4E3 H 0.1841 -0.2552 0.3679 0.764 Uiso 1 1 calc R U .
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
O32A Co1 O32A 180.0 5_456 1_655
O32A Co1 O12B 96.13(14) 5_456 5_556
O32A Co1 O12B 83.87(14) 1_655 5_556
O32A Co1 O12B 83.86(14) 5_456 .
O32A Co1 O12B 96.14(14) 1_655 .
O12B Co1 O12B 180.0 5_556 .
O32A Co1 O11A 86.61(14) 5_456 5_556
O32A Co1 O11A 93.39(14) 1_655 5_556
O12B Co1 O11A 91.97(14) 5_556 5_556
O12B Co1 O11A 88.03(14) . 5_556
O32A Co1 O11A 93.39(14) 5_456 .
O32A Co1 O11A 86.61(14) 1_655 .
O12B Co1 O11A 88.03(14) 5_556 .
O12B Co1 O11A 91.97(14) . .
O11A Co1 O11A 180.0 5_556 .
O11B Co2 O1E 171.68(16) . .
O11B Co2 O31A 98.11(15) . 1_655
O1E Co2 O31A 89.49(16) . 1_655
O11B Co2 O1D 84.91(16) . .
O1E Co2 O1D 91.85(17) . .
O31A Co2 O1D 89.27(14) 1_655 .
O11B Co2 O11A 91.33(15) . .
O1E Co2 O11A 90.27(16) . .
O31A Co2 O11A 102.76(14) 1_655 .
O1D Co2 O11A 167.81(13) . .
O11B Co2 O12A 86.53(13) . .
O1E Co2 O12A 87.28(14) . .
O31A Co2 O12A 161.56(13) 1_655 .
O1D Co2 O12A 108.96(13) . .
O11A Co2 O12A 59.14(13) . .
C6A C1A C2A 119.7(4) . .
C6A C1A C11A 118.4(4) . .
C2A C1A C11A 121.8(5) . .
O12A C11A O11A 121.5(5) . .
O12A C11A C1A 122.5(5) . .
O11A C11A C1A 116.0(5) . .
C11A O11A Co2 94.4(3) . .
C11A O11A Co1 135.5(3) . .
Co2 O11A Co1 111.43(14) . .
C11A O12A Co2 85.0(3) . .
C3A C2A C1A 120.3(5) . .
C4A C3A C2A 119.6(5) . .
C4A C3A C31A 118.3(4) . .
C2A C3A C31A 122.0(5) . .
O32A C31A O31A 126.8(5) . .
O32A C31A C3A 114.3(5) . .
O31A C31A C3A 118.9(5) . .
C31A O31A Co2 122.5(3) . 1_455
C31A O32A Co1 142.6(3) . 1_455
C5A C4A C3A 120.5(5) . .
C4A C5A C6A 119.8(5) . .
C4A C5A C51A 121.9(5) . .
C6A C5A C51A 118.1(5) . .
N51A C51A C5A 176.3(8) . .
C1A C6A C5A 120.0(5) . .
C6B C1B C2B 118.8(6) . .
C6B C1B C11B 121.2(5) . .
C2B C1B C11B 119.9(6) . .
O11B C11B O12B 127.2(6) . .
O11B C11B C1B 116.3(5) . .
O12B C11B C1B 116.5(6) . .
C11B O11B Co2 131.5(4) . .
C11B O12B Co1 134.7(4) . .
C1B C2B C1B 121.3(8) 2_556 .
C6B C5B C6B 122.7(9) 2_556 .
C6B C5B C51B 118.6(4) 2_556 .
C6B C5B C51B 118.6(4) . .
N51B C51B C5B 180.0 . .
C1B C6B C5B 119.1(6) . .
C2D O1D Co2 115.7(4) . .
O1D C2D N3D 124.4(6) . .
C2D N3D C4D 122.4(5) . .
C2D N3D C5D 121.4(6) . .
C4D N3D C5D 116.1(5) . .
C2E O1E Co2 130.6(7) . .
O1E C2E N3E 138.9(13) . .
C2E N3E C5E 119.8(12) . .
C2E N3E C4E 129.7(14) . .
C5E N3E C4E 109.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O32A 2.012(4) 5_456
Co1 O32A 2.012(4) 1_655
Co1 O12B 2.088(4) 5_556
Co1 O12B 2.088(4) .
Co1 O11A 2.146(4) 5_556
Co1 O11A 2.147(4) .
Co2 O11B 2.013(4) .
Co2 O1E 2.055(5) .
Co2 O31A 2.081(4) 1_655
Co2 O1D 2.081(4) .
Co2 O11A 2.101(3) .
Co2 O12A 2.353(4) .
C1A C6A 1.381(7) .
C1A C2A 1.389(6) .
C1A C11A 1.503(7) .
C11A O12A 1.226(6) .
C11A O11A 1.306(6) .
C2A C3A 1.385(6) .
C3A C4A 1.381(7) .
C3A C31A 1.517(7) .
C31A O32A 1.253(6) .
C31A O31A 1.259(6) .
O31A Co2 2.081(3) 1_455
O32A Co1 2.012(4) 1_455
C4A C5A 1.380(7) .
C5A C6A 1.394(7) .
C5A C51A 1.453(8) .
C51A N51A 1.128(7) .
C1B C6B 1.376(8) .
C1B C2B 1.401(6) .
C1B C11B 1.499(8) .
C11B O11B 1.252(7) .
C11B O12B 1.257(6) .
C2B C1B 1.401(6) 2_556
C5B C6B 1.378(7) 2_556
C5B C6B 1.378(7) .
C5B C51B 1.448(15) .
C51B N51B 1.145(13) .
O1D C2D 1.255(6) .
C2D N3D 1.316(7) .
N3D C4D 1.460(8) .
N3D C5D 1.462(7) .
O1E C2E 1.079(12) .
C2E N3E 1.313(12) .
N3E C5E 1.359(9) .
N3E C4E 1.464(10) .
