An unusual homospin CoII ferrimagnetic single-chain magnet with large hysteresis
Zhao, Fei; Dong, Zhen-Peng; Liu, Zhiliang; Wang, Yan-Qin; CrystEngComm  (2019) –; doi:10.1039/C9CE01246J

data_7234253
_publ_section_title
;
 An unusual homospin CoII ferrimagnetic single-chain magnet with large
 hysteresis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01246J
_journal_year                    2019
_chemical_formula_sum            'C88 H62 Co3 N28 O4'
_chemical_formula_weight         1752.45
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_update_record
;
2018-12-19 deposited with the CCDC.    2019-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.039(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.5322(6)
_cell_length_b                   6.80496(14)
_cell_length_c                   32.4249(11)
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1460
_cell_measurement_theta_min      4.7210
_cell_volume                     4142.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29553
_diffrn_reflns_theta_full        67.24
_diffrn_reflns_theta_max         67.24
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         29553
_exptl_absorpt_coefficient_mu    5.225
_exptl_absorpt_correction_T_max  0.5972
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1798
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     1830
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+3.8496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                5653
_reflns_number_total             7422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce01246j2.cif
_cod_data_source_block           exp_9320
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234253