A facile synthetic route to convert Tb(iii) complexes of novel tetra-1,3-diketone calix[4]resorcinarene into hydrophilic luminescent colloids
Shamsutdinova, Nataliya A.; Podyachev, Sergey N.; Sudakova, Svetlana N.; Mustafina, Asiya R.; Zairov, Rustem R.; Burilov, Vladimir A.; Nizameev, Irek R.; Rizvanov, Ildar Kh.; Syakaev, Victor V.; Gabidullin, Bulat M.; Katsuba, Sergey A.; Gubaidullin, Aidar T.; Safiullin, Georgy M.; Dehaen, Wim; New Journal of Chemistry 38 (2014) 4130–; doi:10.1039/C4NJ00637B

data_7054290
_publ_section_title
;
 A facile synthetic route to convert Tb(iii) complexes of novel
 tetra-1,3-diketone calix[4]resorcinarene into hydrophilic luminescent
 colloids
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4130
_journal_paper_doi               10.1039/C4NJ00637B
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C76 H96 O16, 2(C2 H6 O S)'
_chemical_formula_sum            'C80 H108 O18 S2'
_chemical_formula_weight         1421.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.535(3)
_cell_angle_beta                 96.166(3)
_cell_angle_gamma                90.366(3)
_cell_formula_units_Z            2
_cell_length_a                   15.304(4)
_cell_length_b                   15.485(4)
_cell_length_c                   16.753(4)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.24
_cell_volume                     3928.2(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42955
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_correction_T_min  0.9359
_exptl_absorpt_process_details
;
Sheldrick G.M. (2008). SADABS-2008/1, Bruker/Siemens 
Area Detector Absorption Correction Program.
Bruker AXS, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shapeless
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         18280
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0974
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3062
_refine_ls_wR_factor_ref         0.3688
_reflns_number_gt                8514
_reflns_number_total             18280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00637b2.cif
_cod_data_source_block           se19
_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/RSC/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 7054290.cif.
;
_cod_original_cell_volume        3928.1(17)
_cod_database_code               7054290