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_4335102
_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
'Co, 2(C10 H9 N3), C8 H7 O3, N O3, 1.3(C2 H6 O), 0.4(H2 O)'
_chemical_formula_sum            'C30.6 H33.6 Co N7 O7.7'
_chemical_formula_weight         681.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.893(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.69280(10)
_cell_length_b                   11.5880(2)
_cell_length_c                   27.7355(6)
_cell_measurement_reflns_used    11088
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.67
_cell_measurement_theta_min      3.18
_cell_volume                     3113.56(9)
_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_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_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova A'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24170
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         3.19
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Agilent Technologies, 2011)

;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             1419.2
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0671P)^2^+2.5163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                5011
_reflns_number_total             5483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400557f_si_002_1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30.60 H33.60 Co N7 O7.70'
_cod_database_code               4335102