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_7223871
_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         'C165 H164.50 Co9 N69.50 O24 W6'
_chemical_formula_sum            'C165 H164.5 Co9 N69.5 O24 W6'
_chemical_formula_weight         5138.62
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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             2015-11-28T13:35:38-00:00
_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                 91.670(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4379(4)
_cell_length_b                   35.2593(9)
_cell_length_c                   30.9195(6)
_cell_measurement_reflns_used    100685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.484
_cell_measurement_theta_min      3.041
_cell_measurement_wavelength     0.71075
_cell_volume                     21182.2(8)
_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(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0902
_diffrn_reflns_av_unetI/netI     0.1218
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            100685
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.041
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10080
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.083
_refine_diff_density_min         -3.45
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     2207
_refine_ls_number_reflns         46872
_refine_ls_number_restraints     431
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.107
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+746.2759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2123
_reflns_Friedel_coverage         0.935
_reflns_friedel_fraction_full    0.952
_reflns_friedel_fraction_max     0.933
_reflns_number_gt                38434
_reflns_number_total             46872
_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_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C165 H164.50 Co9 N69.50 O24 W6'
_cod_database_code               7223871
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.667