Photophysics and Crystal Structure of a Europium(III) Cryptate Incorporating 3,3'-Biisoquinoline-2,2'-dioxide
P. Gawryszewska; L. Jerzykiewicz; M. Pietraszkiewicz; J. Legendziewicz; J. P. Riehl; Inorganic Chemistry 39 (2000) 5365–5372; doi:10.1021/ic0004683

data_4321547
_publ_section_title
;
 Photophysics and Crystal Structure of a Europium(III) Cryptate
 Incorporating 3,3'-Biisoquinoline-2,2'-dioxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5365
_journal_page_last               5372
_journal_paper_doi               10.1021/ic0004683
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C34H38EuF3N4O9S, 2CF3O3S1, CH3CN, H2O'
_chemical_formula_sum            'C37 H43 Eu F9 N5 O16 S3'
_chemical_formula_weight         1232.90
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.839(3)
_cell_length_b                   24.285(5)
_cell_length_c                   29.587(6)
_cell_measurement_reflns_used    7543
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      4
_cell_volume                     9225(3)
_computing_cell_refinement
' KM4CCD software, version 1.161, Wroclaw 1995-1999'
_computing_data_collection       ' KM4CCD system, Wroclaw 1995-1999'
_computing_data_reduction
' KM4CCD software, version 1.161, Wroclaw 1995-1999'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'KUMA KM4CCD'
_diffrn_measurement_method       \w
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            57978
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   'Cosabs99,(Starynowicz 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11049
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.552
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+14.0650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                9454
_reflns_number_total             11049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0004683.cif
_cod_data_source_block           MI49931
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+14.0650P] 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^)+(0.0155P)^2^+14.0650P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321547