Salen-Based [Zn2Ln3] Complexes with Fluorescence and Single-Molecule-Magnet Properties
Carolyn E. Burrow; Tara J. Burchell; Po-Heng Lin; Fatemah Habib; Wolfgang Wernsdorfer; Rodolphe Clérac; Muralee Murugesu; Inorganic Chemistry 48 (2009) 8051–8053; doi:10.1021/ic9007944

data_4303017
_publ_section_title
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Salen-Based [Zn2Ln3] Complexes with Fluorescence and Single-Molecule-Magnet
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8051
_journal_page_last               8053
_journal_paper_doi               10.1021/ic9007944
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C60 H65 N24 O14 Tb3 Zn2'
_chemical_formula_weight         1953.86
_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                83.606(9)
_cell_angle_beta                 77.265(9)
_cell_angle_gamma                69.919(8)
_cell_formula_units_Z            2
_cell_length_a                   12.249(8)
_cell_length_b                   16.261(11)
_cell_length_c                   18.974(13)
_cell_measurement_reflns_used    7670
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.53
_cell_volume                     3460(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27013
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    3.791
_exptl_absorpt_correction_T_max  0.388
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.429
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         12431
_refine_ls_number_restraints     285
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0634P)^2^+17.4339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                9328
_reflns_number_total             12431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9007944_si_002.cif
_cod_data_source_block           07055
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' 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_database_code               4303017