Utility of 2-Methoxyethanol in the Synthesis of Polyeuropium Complexes: {[Eu(OCH2CH2OMe)2(OC6H3R2-2,6)-][H+]}4 (R = Me,iPr) and [EuAl2(OCH2CH2OMe)3Me5]2
William J. Evans; Michael A. Greci; Joseph W. Ziller; Inorganic Chemistry 37 (1998) 5221–5226; doi:10.1021/ic9803311

data_4323054
_publ_section_title
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 Utility of 2-Methoxyethanol in the Synthesis of Polyeuropium Complexes:
 {[Eu(OCH2CH2OMe)2(OC6H3R2-2,6)-][H+]}4 (R = Me,iPr) and
 [EuAl2(OCH2CH2OMe)3Me5]2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5221
_journal_page_last               5226
_journal_paper_doi               10.1021/ic9803311
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C100 H160 Eu4 O20'
_chemical_formula_weight         2290.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.623(2)
_cell_length_b                   16.808(2)
_cell_length_c                   38.103(6)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      14.69
_cell_measurement_theta_min      6.21
_cell_volume                     10646(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      153(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\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    0.1102
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7643
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        '< 1%'
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.2171
_exptl_absorpt_correction_T_min  0.1763
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         3.317
_refine_diff_density_min         -2.339
_refine_diff_density_rms         0.273
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7641
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_obs          0.1043
_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^)+(0.1179P)^2^+537.4490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3038
_refine_ls_wR_factor_obs         0.2624
_reflns_number_observed          5054
_reflns_number_total             7643
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9803311_2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1179P)^2^+537.4490P] 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^)+(0.1179P)^2^+537.4490P] 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        10645.5(22)
_cod_database_code               4323054