Electroswitching of the single-molecule magnet behaviour in an octahedral spin crossover cobalt(ii) complex with a redox-active pyridinediimine ligand.
Rabelo, Renato; Toma, Luminita; Moliner, Nicolás; Julve, Miguel; Lloret, Francesc; Pasán, Jorge; Ruiz-Pérez, Catalina; Ruiz-García, Rafael; Cano, Joan; Chemical communications (Cambridge, England) 56 (2020) 12242–12245; doi:10.1039/d0cc03357j

data_7127227
_publ_section_title
;
 Electroswitching of the single-molecule magnet behaviour in an octahedral
 spin crossover cobalt(ii) complex with a redox-active pyridinediimine
 ligand.
;
_journal_issue                   81
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12242
_journal_page_last               12245
_journal_paper_doi               10.1039/d0cc03357j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C42 H38 N6 O4 Co, 2(Cl O4)'
_chemical_formula_sum            'C42 H38 Cl2 Co N6 O12'
_chemical_formula_weight         948.61
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-03-10 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.34260(10)
_cell_length_b                   19.34260(10)
_cell_length_c                   43.5392(5)
_cell_measurement_reflns_used    23726
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.1520
_cell_measurement_theta_min      1.7480
_cell_volume                     16289.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXT
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2536
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            88667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.465
_diffrn_reflns_theta_min         1.561
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             7824
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.210(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2286
_refine_ls_number_reflns         36206
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+12.3711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                30594
_reflns_number_total             36206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03357j2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7127226--7127227.cif.'
_cod_original_cell_volume        16289.6(3)
_cod_database_code               7127227
_shelxl_version_number           2013-4
_shelx_res_checksum              28294