Fluorescent Naphthalene Diols as Bridging Ligands in Ln(III) Cluster Chemistry: Synthetic, Structural, Magnetic, and Photophysical Characterization of Ln(III)8 "Christmas Stars".
Alexandropoulos, Dimitris I.; Fournet, Adeline; Cunha-Silva, Luís; Mowson, Andrew M.; Bekiari, Vlasoula; Christou, George; Stamatatos, Theocharis C.; Inorganic chemistry 53 (2014) 5420–5422; doi:10.1021/ic500806n

data_4338419
_publ_section_title
;
 Fluorescent Naphthalene Diols as Bridging Ligands in Ln(III) Cluster
 Chemistry: Synthetic, Structural, Magnetic, and Photophysical
 Characterization of Ln(III)8 &quot;Christmas Stars&quot;.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5420
_journal_page_last               5422
_journal_paper_doi               10.1021/ic500806n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C80 H52 N10 O49 Tb8, 4(C8 H20 N), 2(C2 H3 N)'
_chemical_formula_sum            'C116 H138 N16 O49 Tb8'
_chemical_formula_weight         3811.78
_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_date             '06 February 2014'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                88.889(4)
_cell_angle_beta                 82.758(3)
_cell_angle_gamma                80.613(3)
_cell_formula_units_Z            2
_cell_length_a                   14.8224(12)
_cell_length_b                   17.4520(15)
_cell_length_c                   28.926(2)
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.37
_cell_volume                     7323.5(10)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'SHELXTL '
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\f and \w 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  0.0321
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            186223
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    3.892
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3716
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
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_platon_squeeze_details
;
;
_refine_diff_density_max         3.321
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         30815
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_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+54.9834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                26734
_reflns_number_total             30815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500806n_si_002.cif
_cod_data_source_block           da681
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338419.cif.
;
_cod_database_code               4338419