New Type of Single Chain Magnet: Pseudo-One-Dimensional Chain of High-Spin Co(II) Exhibiting Ferromagnetic Intrachain Interactions
V. Tangoulis; M. Lalia-Kantouri; M. Gdaniec; Ch. Papadopoulos; V. Miletic; A. Czapik; Inorganic Chemistry 52 (2013) 6559–6569; doi:10.1021/ic400557f

data_4335103
_publ_contact_author
;
Maria Gdaniec
Faculty of Chemistry
A. Mickiewicz Unversity
60-780 Pozna\'n
Poland
;
_publ_contact_author_email       magdan@amu.edu.pl
_publ_section_title
;
 New Type of Single Chain Magnet: Pseudo-One-Dimensional Chain of
 High-Spin Co(II) Exhibiting Ferromagnetic Intrachain Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6559
_journal_page_last               6569
_journal_paper_doi               10.1021/ic400557f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C27 H22 Co N7 O4, N O3'
_chemical_formula_sum            'C27 H22 Co N8 O7'
_chemical_formula_weight         629.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                106.519(5)
_cell_angle_beta                 107.472(5)
_cell_angle_gamma                91.459(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2990(6)
_cell_length_b                   11.3482(7)
_cell_length_c                   12.5241(7)
_cell_measurement_reflns_used    4157
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      2.97
_cell_volume                     1328.73(15)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies, 2011)'
_computing_molecular_graphics
;
Ortep III for Windows (Farrugia, 1997),
Mercury, Version 1.4 (Macrae et al., 2006)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_method       'omega scan'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12691
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.09
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro (Agilent Technologies, 2011)'
_exptl_crystal_colour            pink-orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       prism
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0415
_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/[\s^2^(Fo^2^)+(0.0361P)^2^+1.0228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                3923
_reflns_number_total             4673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400557f_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1328.73(14)
_cod_database_code               4335103