Reversible solvatomagnetic switching in a single-ion magnet from an entatic state
Vallejo, J.; Pardo, E.; Viciano-Chumillas, M.; Castro, I.; Amorós, P.; Déniz, M.; Ruiz-Pérez, C.; Yuste-Vivas, C.; Krzystek, J.; Julve, M.; Lloret, F.; Cano, J.; Chem. Sci. 8 (2017) 3694–; doi:10.1039/C6SC05188J

data_1545264
_publ_section_title
;
 Reversible solvatomagnetic switching in a single-ion magnet from an
 entatic state
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3694
_journal_paper_doi               10.1039/C6SC05188J
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C24 H24 Co N4, 2(Cl O4)'
_chemical_formula_sum            'C24 H24 Cl2 Co N4 O8'
_chemical_formula_weight         626.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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
;
2013-07-24 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.413(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0546(11)
_cell_length_b                   11.9616(7)
_cell_length_c                   13.4228(7)
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5621
_cell_measurement_theta_min      2.3187
_cell_volume                     2794.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX2 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16876
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.07
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2650
_reflns_number_gt                3014
_reflns_number_total             5471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc05188j2.cif
_cod_data_source_block           uc464
_cod_depositor_comments
'Adding full bibliography for 1545263--1545264.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1545264