Guest-dependent single-ion magnet behaviour in a cobalt(ii) metal‒organic framework
Vallejo, Julia; Fortea-Pérez, Francisco R.; Pardo, Emilio; Benmansour, Samia; Castro, Isabel; Krzystek, J.; Armentano, Donatella; Cano, Joan; Chem. Sci. 7 (2016) 2286–; doi:10.1039/C5SC04461H

data_1540685
_publ_section_title
;
 Guest-dependent single-ion magnet behaviour in a cobalt(ii)
 metal--organic framework
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2286
_journal_paper_doi               10.1039/C5SC04461H
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C84 H72 Co N6 S2'
_chemical_formula_weight         1288.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-30 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.629(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.601(4)
_cell_length_b                   21.039(4)
_cell_length_c                   27.275(5)
_cell_measurement_reflns_used    7466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.59
_cell_measurement_theta_min      2.23
_cell_volume                     15440(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_laue_measured_fraction_full 0.920
_diffrn_reflns_laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            55448
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.166
_diffrn_reflns_theta_min         1.229
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       cubic/prism
_exptl_crystal_F_000             5416
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'sc to sc after immersing crsystals in a solution of toluene'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13092
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.1359
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3739
_refine_ls_wR_factor_ref         0.4006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6181
_reflns_number_total             13092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc04461h2.cif
_cod_data_source_block           1@TOL
_cod_depositor_comments
'Adding full bibliography for 1540680--1540686.cif.'
_cod_database_code               1540685