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_7235014
_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 Co N12 O2 S2'
_chemical_formula_weight         657.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.246(7)
_cell_length_b                   9.876(4)
_cell_length_c                   16.480(7)
_cell_measurement_reflns_used    553
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.79
_cell_measurement_theta_min      2.38
_cell_volume                     2807(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1591
_diffrn_reflns_av_unetI/netI     0.1913
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13859
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.062
_exptl_absorpt_coefficient_mu    0.810
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 574 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1992
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1163P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2491
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.843
_reflns_Friedel_fraction_max     0.839
_reflns_number_gt                2199
_reflns_number_total             4804
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-7798.cif
_cod_data_source_block           xb9145
_cod_original_cell_volume        2806.9(19)
_cod_database_code               7235014
_shelxl_version_number           2014/6
_shelx_res_checksum              82531
_shelx_hkl_checksum              44713