A two-dimensional cobalt(ii) network with a remarkable positive axial anisotropy parameter exhibiting field-induced single-ion magnet behavior
Lin Sun; Sheng Zhang; Sanping Chen; Bing Yin; Yichen Sun; Zhenxing Wang; Zhongwen Ouyang; Jianlin Ren; Wenyuan Wang; Qing Wei; Gang Xie; Shengli Gao; Journal of Materials Chemistry C 4 (2016) 7798–7808; doi:10.1039/C6TC02234K

data_7235013
_publ_section_title
;
 A two-dimensional cobalt(ii) network with a remarkable positive axial
 anisotropy parameter exhibiting field-induced single-ion magnet behavior
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7798
_journal_page_last               7808
_journal_paper_doi               10.1039/C6TC02234K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C26 H22 N12 Ni O2 S2'
_chemical_formula_weight         657.39
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.199(2)
_cell_length_b                   9.8597(13)
_cell_length_c                   16.463(2)
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.37
_cell_volume                     2791.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14259
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.895
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_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     393
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0631P)^2^+1.4326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                4431
_reflns_number_total             5424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-7798.cif
_cod_data_source_block           xb8999
_cod_original_cell_volume        2791.8(7)
_cod_original_sg_symbol_H-M      'Pca2(1) '
_cod_database_code               7235013