pH Modulation of the luminescence emission of a new europium cryptate complex
Bazzicalupi, Carla; Bencini, Andrea; Bianchi, Antonio; Giorgi, Claudia; Masotti, Andrea; Valtancoli, Barbara; Fusi, Vieri; Roque, Ana; Pina, Fernando; Chemical Communications  (2000) 561–; doi:10.1039/a909581k

data_7110809
_publ_section_title
;
 pH Modulation of the luminescence emission of a new europium cryptate
 complex
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              561
_journal_paper_doi               10.1039/a909581k
_journal_year                    2000
_chemical_formula_moiety
;
C35 H47 N9 2+, Eu 3+, (Cl 1-)3, (Cl O4 1-)2, (H2 O)4
;
_chemical_formula_structural
;
[Eu (C35 H47 N9) (Cl)3] (ClO4)2 (H2 O)4
;
_chemical_formula_sum            'C35 H55 Cl5 Eu N9 O12'
_chemical_formula_weight         1123.09
_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
_cell_angle_alpha                83.69(5)
_cell_angle_beta                 64.46(4)
_cell_angle_gamma                66.14(3)
_cell_formula_units_Z            2
_cell_length_a                   13.302(4)
_cell_length_b                   13.306(6)
_cell_length_c                   15.230(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      6
_cell_volume                     2218(2)
_computing_cell_refinement       'ENRAF NONIUS CAD4'
_computing_data_collection       'ENRAF NONIUS CAD4'
_computing_data_reduction        'ENRAF NONIUS CAD4'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_sigmaI/netI    0.1325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5638
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_type   'refdelf (Walker and Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.325
_refine_diff_density_min         -2.775
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_obs          0.0769
_refine_ls_shift/esd_max         -0.316
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2364
_refine_ls_wR_factor_obs         0.1973
_reflns_number_observed          3565
_reflns_number_total             5329
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909581ksup1.cif
_cod_data_source_block           '[H2LEuCl3](ClO4)2.H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2217.6(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110809