Syntheses, structures, and magnetic properties of three two-dimensional cobalt(ii) single-ion magnets with a CoIIN4X2 octahedral geometry
Shi, Le; Shen, Fu-Xing; Shao, Dong; Zhang, Yi-Quan; Wang, Xin-Yi; CrystEngComm 21 (2019) 3176–; doi:10.1039/C9CE00030E

data_7232610
_publ_section_title
;
 Syntheses, structures, and magnetic properties of three two-dimensional
 cobalt(ii) single-ion magnets with a CoIIN4X2 octahedral geometry
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3176
_journal_paper_doi               10.1039/C9CE00030E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C20 H28 Co I2 N4 O6 S2'
_chemical_formula_weight         797.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-07 deposited with the CCDC.    2019-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8028(5)
_cell_length_b                   18.2985(7)
_cell_length_c                   25.4610(10)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.23
_cell_volume                     5964.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.226
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0220P)^2^+9.2504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5290
_reflns_number_total             6849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00030e2.cif
_cod_data_source_block           '[Co(dps)2(H2O)2]'
_cod_depositor_comments
'Adding full bibliography for 7232609--7232610.cif.'
_cod_database_code               7232610
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.505
_shelx_estimated_absorpt_t_max   0.575
_shelx_res_checksum              27998