Enforcing Ising-like magnetic anisotropy <i>via</i> trigonal distortion in the design of a W(v)-Co(ii) cyanide single-chain magnet.
Zhang, Yuan-Zhu; Dolinar, Brian S.; Liu, Shihao; Brown, Andrew J.; Zhang, Xuan; Wang, Zhao-Xi; Dunbar, Kim R.; Chemical science 9 (2018) 119–124; doi:10.1039/c7sc02925j

data_1548021
_publ_section_title
;
 Enforcing Ising-like magnetic anisotropy <i>via</i> trigonal distortion
 in the design of a W(v)-Co(ii) cyanide single-chain magnet.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              119
_journal_page_last               124
_journal_paper_doi               10.1039/c7sc02925j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C60 H76 Co3 N36 O8 W2'
_chemical_formula_weight         1974.06
_chemical_name_common            W2Co3-1D
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-10 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                69.947(3)
_cell_angle_beta                 81.802(3)
_cell_angle_gamma                66.513(3)
_cell_formula_units_Z            1
_cell_length_a                   11.910(3)
_cell_length_b                   12.221(3)
_cell_length_c                   15.587(4)
_cell_measurement_reflns_used    5001
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.32
_cell_volume                     1954.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20910
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.629
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             981
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0335P)^2^+2.6537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                6548
_reflns_number_total             7907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sc02925j2.cif
_cod_data_source_block           p-1
_cod_depositor_comments          'Adding full bibliography for 1548021.cif.'
_cod_original_cell_volume        1954.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548021