The solvent effect on the structural and magnetic features of bidentate ligand-capped {CoII9[WV(CN)8]6} single-molecule magnets
Chorazy, Szymon; Hoczek, Anna; Kubicki, Maciej; Tokoro, Hiroko; Ohkoshi, Shin-ichi; Sieklucka, Barbara; Podgajny, Robert; CrystEngComm 18 (2016) 1495–; doi:10.1039/C5CE02064F

data_7223869
_publ_section_title
;
 The solvent effect on the structural and magnetic features of bidentate
 ligand-capped {CoII9[WV(CN)8]6} single-molecule magnets
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1495
_journal_paper_doi               10.1039/C5CE02064F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C72 H62 Co4.50 N34 O12 W3'
_chemical_formula_sum            'C72 H62 Co4.5 N34 O12 W3'
_chemical_formula_weight         2412.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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             2015-11-16T19:14:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-12-01 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.990(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2531(7)
_cell_length_b                   19.4998(4)
_cell_length_c                   29.3833(8)
_cell_measurement_reflns_used    100791
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      3.129
_cell_measurement_wavelength     0.71073
_cell_volume                     9733.4(6)
_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      100(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            100791
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         3.129
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.347
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4686
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.88
_refine_diff_density_min         -2.29
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         21256
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+234.5145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2134
_reflns_Friedel_coverage         0
_reflns_number_gt                12971
_reflns_number_total             21256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02064f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7223869--7223871.cif.'
_cod_original_cell_volume        9733.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C72 H62 Co4.50 N34 O12 W3'
_cod_database_code               7223869
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.562