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_4303018
_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            'C54 H56 Eu3 N21 O14 Zn2'
_chemical_formula_weight         1809.82
_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                82.668(2)
_cell_angle_beta                 76.679(2)
_cell_angle_gamma                70.831(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2485(17)
_cell_length_b                   16.002(2)
_cell_length_c                   19.004(3)
_cell_measurement_reflns_used    5335
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.29
_cell_volume                     3418.1(8)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1261
_diffrn_reflns_av_sigmaI/netI    0.2266
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26208
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.8453
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.928
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         11517
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2428
_reflns_number_gt                5333
_reflns_number_total             11517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9007944_si_003.cif
_cod_data_source_block           sad
_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_original_cell_volume        3418.2(8)
_cod_database_code               4303018