Structural anisotropy of cyanido-bridged {CoW} single-molecule magnets induced by bidentate ligands: towards the rational enhancement of an energy barrier.
Chorazy, Szymon; Rams, Michał; Hoczek, Anna; Czarnecki, Bernard; Sieklucka, Barbara; Ohkoshi, Shin-Ichi; Podgajny, Robert; Chemical communications (Cambridge, England) 52 (2016) 4772–4775; doi:10.1039/c5cc10371a

data_7118786
_publ_section_title
;
 Structural anisotropy of cyanido-bridged {CoW} single-molecule magnets
 induced by bidentate ligands: towards the rational enhancement of an
 energy barrier.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4772
_journal_page_last               4775
_journal_paper_doi               10.1039/c5cc10371a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C279 H156 Co18 N124 O83 W12'
_chemical_formula_sum            'C279 H156 Co18 N124 O83 W12'
_chemical_formula_weight         9840.1
_chemical_properties_physical    Air-sensitive
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-05-19T00:05:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-31 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                77.864(5)
_cell_angle_beta                 80.791(6)
_cell_angle_gamma                66.500(5)
_cell_formula_units_Z            1
_cell_length_a                   19.1433(3)
_cell_length_b                   20.6439(4)
_cell_length_c                   27.4002(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71075
_cell_volume                     9673.2(5)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            87018
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.001
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.381
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4736
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.935
_refine_diff_density_min         -2.486
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     2354
_refine_ls_number_reflns         42555
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0003P)^2^+317.9241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0
_reflns_number_gt                36380
_reflns_number_total             42555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc10371a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7118786.cif.'
_cod_database_code               7118786
_shelx_estimated_absorpt_t_min   0.474
_shelx_estimated_absorpt_t_max   0.668