Comparative Study of the Luminescence Properties of the Europium(III) Complexes of the Squarate, Phenylsquarate, and (Diphenylamino)squarate Ligands
Bert D. Alleyne; Lincoln A. Hall; Ishenkumba A. Kahwa; Andrew J. P. White; David J. Williams; Inorganic Chemistry 38 (1999) 6278–6284; doi:10.1021/ic9907664

data_4322564
_publ_section_title
;
 Comparative Study of the Luminescence Properties of the Europium(III)
 Complexes of the Squarate, Phenylsquarate, and (Diphenylamino)squarate
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6278
_journal_page_last               6284
_journal_paper_doi               10.1021/ic9907664
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C64 H64 Eu2 N6 O30'
_chemical_formula_weight         1701.13
_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                77.630(3)
_cell_angle_beta                 82.293(3)
_cell_angle_gamma                87.787(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1891(4)
_cell_length_b                   9.6966(4)
_cell_length_c                   19.0240(8)
_cell_measurement_temperature    96(2)
_cell_volume                     1640.70(12)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6652
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale green'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       plates
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.999
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1091
_refine_ls_wR_factor_obs         0.1025
_reflns_number_observed          5475
_reflns_number_total             6652
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9907664_4.cif
_cod_data_source_block           LHCAN991
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0618P)^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^)+(0.0618P)^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_formula_sum        'C64 H64 N6 O30 Eu2'
_cod_database_code               4322564