A luminescent single-molecule magnet: observation of magnetic anisotropy using emission as a probe.
Yamashita, Kei; Miyazaki, Rie; Kataoka, Yumiko; Nakanishi, Takayuki; Hasegawa, Yasuchika; Nakano, Motohiro; Yamamura, Tomoo; Kajiwara, Takashi; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1987–1990; doi:10.1039/c2dt32785f

data_7020976
_publ_section_title
;
 A luminescent single-molecule magnet: observation of magnetic anisotropy
 using emission as a probe.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1987
_journal_page_last               1990
_journal_paper_doi               10.1039/c2dt32785f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C72 H86 B Br2 N4 O12 Tb Zn2'
_chemical_formula_weight         1659.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.518(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.421(2)
_cell_length_b                   33.281(6)
_cell_length_c                   16.773(3)
_cell_measurement_reflns_used    16132
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.42
_cell_volume                     7104(2)
_computing_cell_refinement       'CrystalClear ver. 1.4'
_computing_data_collection       'CrystalClear ver. 1.4'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    OrtepIII
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86379
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_T_max  0.8045
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.803
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         17129
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+7.4437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                13442
_reflns_number_total             17129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32785f.txt
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7020976