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#$Date: 2017-05-06 00:55:56 +0300 (Sat, 06 May 2017) $
#$Revision: 196385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/78/7227858.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_7227858
loop_
_publ_author_name
'Rodríguez-Diéguez, Antonio'
'Pérez-Yáñez, Sonia'
'Ruiz-Rubio, Leire'
'Seco, Jose M.'
'Cepeda, Javier'
_publ_section_title
;
 From isolated to 2D coordination polymers based on 6-aminonicotinate and
 3d-metal ions: towards field-induced single-ion-magnets
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2229
_journal_paper_doi               10.1039/C7CE00234C
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C12 H10 Co N4 O4, H2 O'
_chemical_formula_sum            'C12 H12 Co N4 O5'
_chemical_formula_weight         351.19
_chemical_name_systematic
Poly{[bis(mu-6-aminopyridine-3-carboxylato-kN:kO)cobalt(II)]hydrate}
_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'
_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-2014
_audit_update_record
;
2017-02-02 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.124(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.181(6)
_cell_length_b                   7.8600(18)
_cell_length_c                   15.687(3)
_cell_measurement_reflns_used    5844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.329
_cell_measurement_theta_min      2.630
_cell_volume                     2873.1(11)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2439
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.976
_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  0.1044
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5844
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        23.250
_diffrn_reflns_theta_max         23.331
_diffrn_reflns_theta_min         2.630
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.924
_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            'bright purple'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    none
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1432
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0528P)²+85.8291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1400
_reflns_number_total             2036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00234c2.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
'Adding full bibliography for 7227857--7227860.cif.'
_cod_database_code               7227858
_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
Co1 Co 0.36449(6) 0.04035(19) 0.15938(10) 0.0134(5) Uani 1 1 d . .
N1A N 0.4140(4) -0.1681(11) 0.2292(6) 0.014(2) Uani 1 1 d . .
C2A C 0.3928(4) -0.3201(12) 0.1937(8) 0.009(2) Uani 1 1 d . .
H2A H 0.3587 -0.3219 0.1370 0.011 Uiso 1 1 calc R U
C3A C 0.4165(4) -0.4758(13) 0.2327(7) 0.011(2) Uani 1 1 d . .
C4A C 0.4686(4) -0.4717(15) 0.3183(8) 0.021(3) Uani 1 1 d . .
H4A H 0.4871 -0.5723 0.3472 0.025 Uiso 1 1 calc R U
C5A C 0.4922(5) -0.3139(13) 0.3592(8) 0.016(3) Uani 1 1 d . .
H5A H 0.5259 -0.3098 0.4165 0.019 Uiso 1 1 calc R U
C6A C 0.4649(5) -0.1617(14) 0.3136(9) 0.021(3) Uani 1 1 d . .
C7A C 0.3902(5) -0.6345(14) 0.1855(8) 0.013(2) Uani 1 1 d . .
O72A O 0.3421(3) -0.6396(9) 0.1169(6) 0.025(2) Uani 1 1 d . .
O71A O 0.4198(3) -0.7724(9) 0.2213(5) 0.0185(19) Uani 1 1 d . .
N8A N 0.4881(4) -0.0077(10) 0.3517(6) 0.014(2) Uani 1 1 d . .
H8A1 H 0.4712 0.0845 0.3233 0.017 Uiso 1 1 calc R U
H8A2 H 0.5197 -0.0028 0.4040 0.017 Uiso 1 1 calc R U
N1B N 0.3107(3) 0.0470(11) 0.2226(6) 0.0132(19) Uani 1 1 d . .
C2B C 0.3372(4) 0.0313(14) 0.3198(7) 0.016(2) Uani 1 1 d . .
H2B H 0.3768 0.0166 0.3506 0.020 Uiso 1 1 calc R U
C3B C 0.3095(4) 0.0359(14) 0.3742(7) 0.013(2) Uani 1 1 d . .
C4B C 0.2494(5) 0.0591(16) 0.3277(8) 0.025(3) Uani 1 1 d . .
H4B H 0.2289 0.0646 0.3630 0.030 Uiso 1 1 calc R U
C5B C 0.2219(5) 0.0732(18) 0.2310(8) 0.033(4) Uani 1 1 d . .
H5B H 0.1822 0.0858 0.1995 0.040 Uiso 1 1 calc R U
C6B C 0.2531(4) 0.0688(14) 0.1779(8) 0.019(3) Uani 1 1 d . .
C7B C 0.3408(4) 0.0103(12) 0.4793(8) 0.014(2) Uani 1 1 d . .
O71B O 0.3129(3) 0.0284(10) 0.5274(5) 0.0212(18) Uani 1 1 d . .
O72B O 0.3924(3) -0.0223(10) 0.5178(5) 0.0219(18) Uani 1 1 d . .
N8B N 0.2264(4) 0.0831(12) 0.0826(7) 0.031(3) Uani 1 1 d . .
H8B1 H 0.2458 0.0784 0.0508 0.037 Uiso 1 1 calc R U
H8B2 H 0.1898 0.0970 0.0531 0.037 Uiso 1 1 calc R U
O1W O 0.0898(5) 0.1266(14) 0.0169(8) 0.065(3) Uani 1 1 d . .
H11W H 0.0654 0.1344 0.0403 0.097 Uiso 1 1 d . U
H12W H 0.0975 0.2332 0.0133 0.097 Uiso 1 1 d . 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
O71B Co1 O71A 136.0(3) 6 1_565
O71B Co1 N1B 102.8(3) 6 .
O71A Co1 N1B 104.6(3) 1_565 .
O71B Co1 N1A 107.8(3) 6 .
O71A Co1 N1A 100.8(3) 1_565 .
N1B Co1 N1A 99.6(3) . .
C2A N1A C6A 118.0(9) . .
C2A N1A Co1 116.7(7) . .
C6A N1A Co1 125.1(7) . .
N1A C2A C3A 126.4(11) . .
N1A C2A H2A 116.8 . .
C3A C2A H2A 116.8 . .
C2A C3A C4A 116.4(10) . .
C2A C3A C7A 121.4(10) . .
C4A C3A C7A 122.2(10) . .
C5A C4A C3A 119.2(10) . .
C5A C4A H4A 120.4 . .
C3A C4A H4A 120.4 . .
C4A C5A C6A 120.2(11) . .
C4A C5A H5A 119.9 . .
C6A C5A H5A 119.9 . .
N8A C6A N1A 119.5(9) . .
N8A C6A C5A 120.6(11) . .
N1A C6A C5A 119.8(10) . .
O72A C7A O71A 121.4(10) . .
O72A C7A C3A 122.2(10) . .
O71A C7A C3A 116.3(10) . .
C7A O71A Co1 104.4(7) . 1_545
C6A N8A H8A1 120.0 . .
C6A N8A H8A2 120.0 . .
H8A1 N8A H8A2 120.0 . .
C6B N1B C2B 118.1(8) . .
C6B N1B Co1 126.8(7) . .
C2B N1B Co1 115.1(6) . .
C3B C2B N1B 123.9(9) . .
C3B C2B H2B 118.0 . .
N1B C2B H2B 118.0 . .
C2B C3B C4B 118.1(10) . .
C2B C3B C7B 121.0(9) . .
C4B C3B C7B 120.9(9) . .
C5B C4B C3B 119.1(10) . .
C5B C4B H4B 120.5 . .
C3B C4B H4B 120.5 . .
C4B C5B C6B 120.4(11) . .
C4B C5B H5B 119.8 . .
C6B C5B H5B 119.8 . .
N8B C6B N1B 118.8(9) . .
N8B C6B C5B 120.8(10) . .
N1B C6B C5B 120.4(10) . .
O72B C7B O71B 122.0(10) . .
O72B C7B C3B 120.1(9) . .
O71B C7B C3B 117.8(9) . .
C7B O71B Co1 106.8(6) . 6_556
C6B N8B H8B1 120.0 . .
C6B N8B H8B2 120.0 . .
H8B1 N8B H8B2 120.0 . .
H11W O1W H12W 101.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O71B 1.963(7) 6
Co1 O71A 1.980(7) 1_565
Co1 N1B 2.061(7) .
Co1 N1A 2.067(9) .
N1A C2A 1.328(13) .
N1A C6A 1.386(14) .
C2A C3A 1.383(14) .
C2A H2A 0.9300 .
C3A C4A 1.412(15) .
C3A C7A 1.454(15) .
C4A C5A 1.403(15) .
C4A H4A 0.9300 .
C5A C6A 1.410(15) .
C5A H5A 0.9300 .
C6A N8A 1.364(14) .
C7A O72A 1.228(12) .
C7A O71A 1.301(13) .
O71A Co1 1.980(7) 1_545
N8A H8A1 0.8600 .
N8A H8A2 0.8600 .
N1B C6B 1.353(13) .
N1B C2B 1.363(13) .
C2B C3B 1.349(13) .
C2B H2B 0.9300 .
C3B C4B 1.412(14) .
C3B C7B 1.483(15) .
C4B C5B 1.356(15) .
C4B H4B 0.9300 .
C5B C6B 1.407(15) .
C5B H5B 0.9300 .
C6B N8B 1.335(14) .
C7B O72B 1.229(12) .
C7B O71B 1.277(12) .
O71B Co1 1.963(7) 6_556
N8B H8B1 0.8600 .
N8B H8B2 0.8600 .
O1W H11W 0.8717 .
O1W H12W 0.8690 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H12W O72B 0.87 2.03 2.891(13) 170.9 4
N8A H8A1 O71A 0.86 1.92 2.733(11) 157.8 1_565
N8A H8A2 O72B 0.86 2.07 2.862(11) 153.7 5_656
N8B H8B2 O1W 0.86 2.42 3.256(14) 163.2 .
N8B H8B1 O71B 0.86 2.12 2.904(12) 150.5 6
