Formation of Lanthanide and Actinide Oxonium Ion Complexes with Crown Ethers from a Liquid Clathrate Medium
Hany Hassaballa; Jonathan W. Steed; Peter C. Junk; Mark R. J. Elsegood; Inorganic Chemistry 37 (1998) 4666–4671; doi:10.1021/ic9802597

data_4322996
_publ_section_title
;
 Formation of Lanthanide and Actinide Oxonium Ion Complexes with Crown
 Ethers from a Liquid Clathrate Medium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4666
_journal_page_last               4671
_journal_paper_doi               10.1021/ic9802597
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C12 H30 Cl4 Eu O9'
_chemical_formula_weight         1317.49
_chemical_name_common            'compound 2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ab'
_symmetry_space_group_name_H-M   'P b n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.23200(10)
_cell_length_b                   14.7449(3)
_cell_length_c                   29.9123(5)
_cell_measurement_temperature    160(2)
_cell_volume                     4512.86(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega_scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27101
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.184
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.627
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8788
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+16.7527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1027
_refine_ls_wR_factor_obs         0.1002
_reflns_number_observed          8128
_reflns_number_total             8789
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9802597_2.cif
_cod_data_source_block           eu18c6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+16.7527P] 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^)+(0.0431P)^2^+16.7527P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P n a 21'
_cod_original_formula_sum        'C37.50 H62 Cl6 Eu2 O18'
_cod_database_code               4322996