Copper(ii)-terbium(iii) Single-Molecule Magnets linked by photochromic ligands.
Shiga, Takuya; Miyasaka, Hitoshi; Yamashita, Masahiro; Morimoto, Masakazu; Irie, Masahiro; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2275–2282; doi:10.1039/c0dt01119c

data_7014747
_publ_section_title
;
 Copper(ii)-terbium(iii) Single-Molecule Magnets linked by photochromic
 ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2275
_journal_page_last               2282
_journal_paper_doi               10.1039/c0dt01119c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C93 H73 Cu2 F18 N4 O21 S6 Tb2'
_chemical_formula_sum            'C93 H73 Cu2 F18 N4 O21 S6 Tb2'
_chemical_formula_weight         2561.83
_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                87.86(2)
_cell_angle_beta                 85.12(2)
_cell_angle_gamma                68.33(2)
_cell_formula_units_Z            1
_cell_length_a                   13.910(5)
_cell_length_b                   15.097(5)
_cell_length_c                   18.928(9)
_cell_measurement_reflns_used    10666
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      3.0042
_cell_volume                     3680(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28947
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.01
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_correction_T_min  0.7685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1273
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.696
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0156(15)
_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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         16023
_refine_ls_number_restraints     725
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1847P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.3027
_reflns_number_gt                8879
_reflns_number_total             16023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01119C.TXT
_cod_data_source_block           Complex_2
_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.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        3681(2)
_cod_database_code               7014747