From isolated to 2D coordination polymers based on 6-aminonicotinate and 3d-metal ions: towards field-induced single-ion-magnets
Rodríguez-Diéguez, Antonio; Pérez-Yáñez, Sonia; Ruiz-Rubio, Leire; Seco, Jose M.; Cepeda, Javier; CrystEngComm 19 (2017) 2229–; doi:10.1039/C7CE00234C

data_7227859
_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         'C26 H27 Co N6 O5, (C6 H5 N2 O2), 5(H2 O)'
_chemical_formula_sum            'C32 H42 Co N8 O12'
_chemical_formula_weight         789.66
_chemical_name_systematic
'[triaqua(6-aminopyridine-3-carboxylato-kO)bis(4,4'-bipyridine)cobalt(II)](6-aminopyridine-3-carboxylato)pentahydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                73.12(3)
_cell_angle_beta                 74.15(3)
_cell_angle_gamma                86.86(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8100(8)
_cell_length_b                   14.1534(11)
_cell_length_c                   14.2636(11)
_cell_measurement_reflns_used    50562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.098
_cell_measurement_theta_min      2.294
_cell_volume                     1822.4(5)
_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
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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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       \w
_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  0.2171
_diffrn_reflns_av_unetI/netI     0.1727
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50562
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.098
_diffrn_reflns_theta_min         2.294
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.914
_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    1.439
_exptl_crystal_density_method    none
_exptl_crystal_description       'trigonal antiprism'
_exptl_crystal_F_000             826
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9591
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0803
_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/[\s^2^(Fo^2^)+(0.1072P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5096
_reflns_number_total             9591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00234c2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
'Adding full bibliography for 7227857--7227860.cif.'
_cod_original_cell_volume        1822.4(4)
_cod_database_code               7227859
_shelxl_version_number           2014-3
_shelx_res_checksum              11929