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_4322561
_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            'C33 H31 Eu O14'
_chemical_formula_weight         803.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.351(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4049(5)
_cell_length_b                   13.7043(7)
_cell_length_c                   18.5026(6)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      11.04
_cell_volume                     3261.5(2)
_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      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5121
_diffrn_reflns_theta_max         61.98
_diffrn_reflns_theta_min         3.63
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.379
_exptl_absorpt_correction_T_max  0.5933
_exptl_absorpt_correction_T_min  0.1099
_exptl_absorpt_correction_type   'Face-indexed numerical'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       needles
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.00009(5)
_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_all   1.109
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.552
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_obs          0.0560
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+18.3505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2440
_refine_ls_wR_factor_obs         0.1511
_reflns_number_observed          4101
_reflns_number_total             5121
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9907664_1.cif
_cod_data_source_block           LH9714l
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+18.3505P] 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^)+(0.0950P)^2^+18.3505P] 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        'C33 H31 O14 Eu'
_cod_database_code               4322561