Multiple-decker phthalocyaninato dinuclear lanthanoid(iii) single-molecule magnets with dual-magnetic relaxation processes.
Katoh, Keiichi; Horii, Yoji; Yasuda, Nobuhiro; Wernsdorfer, Wolfgang; Toriumi, Koshiro; Breedlove, Brian K.; Yamashita, Masahiro; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13582–13600; doi:10.1039/c2dt31400b

data_7020383
_publ_section_title
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 Multiple-decker phthalocyaninato dinuclear lanthanoid(iii)
 single-molecule magnets with dual-magnetic relaxation processes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13582
_journal_page_last               13600
_journal_paper_doi               10.1039/c2dt31400b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C256 H320 Cd N32 O32 Tb2, 6(H2 O)'
_chemical_formula_sum            'C256 H332 Cd N32 O38 Tb2'
_chemical_formula_weight         4895.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                101.9444(7)
_cell_angle_beta                 100.6916(9)
_cell_angle_gamma                116.8386(7)
_cell_formula_units_Z            2
_cell_length_a                   22.2923(5)
_cell_length_b                   23.6328(5)
_cell_length_c                   27.7035(7)
_cell_measurement_reflns_used    115018
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      1.53
_cell_volume                     12072.9(5)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_molecular_graphics    'mercury 3.0'
_computing_publication_material  'mercury 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 0.741
_diffrn_measured_fraction_theta_max 0.741
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_source         'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.83106
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            115018
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5148
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.012
_refine_diff_density_max         2.434
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00183(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         26933
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1745
_refine_ls_R_factor_gt           0.1353
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+723.5862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3267
_refine_ls_wR_factor_ref         0.3515
_reflns_number_gt                19890
_reflns_number_total             26933
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31400b.txt
_cod_data_source_block           shelxl_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        12072.8(5)
_cod_database_code               7020383