Effects of f-f Interactions on the Single-Molecule Magnet Properties of Terbium(III)-Phthalocyaninato Quintuple-Decker Complexes.
Horii, Yoji; Katoh, Keiichi; Yasuda, Nobuhiro; Breedlove, Brian K.; Yamashita, Masahiro; Inorganic chemistry 54 (2015) 3297–3305; doi:10.1021/ic502951t

data_4342718
_publ_section_title
;
 Effects of f-f Interactions on the Single-Molecule Magnet Properties of
 Terbium(III)-Phthalocyaninato Quintuple-Decker Complexes.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3297
_journal_page_last               3305
_journal_paper_doi               10.1021/ic502951t
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C320 H400 N40 O40 Tb2 Cd2, 2.13(H2 O) 6.405(C2 H6 O)'
_chemical_formula_sum            'C332.81 H442.69 Cd2 N40 O48.54 Tb2'
_chemical_formula_weight         6322.91
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.449(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.213(2)
_cell_length_b                   38.234(4)
_cell_length_c                   35.147(3)
_cell_measurement_reflns_used    91102
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.439
_cell_measurement_theta_min      0.971
_cell_volume                     32096(5)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'synchrotron radiation SPring-8 BL02B1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6868
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_av_unetI/netI     0.1581
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.336
_diffrn_reflns_theta_max         24.439
_diffrn_reflns_theta_min         0.971
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.3038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             13335
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1982
_refine_ls_number_reflns         29387
_refine_ls_number_restraints     683
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.2265
_refine_ls_R_factor_gt           0.1050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2758
_refine_ls_wR_factor_ref         0.3616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12121
_reflns_number_total             29387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502951t_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 4342718.cif.
;
_cod_database_code               4342718
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              41376
_shelx_hkl_checksum              61361