Crystal structure of tetrabuthylammonium [tetrakis(dibenzoylmethanato)europium(III)] — dimethyl sulfoxide (1:1), [N(C4H9)4][Eu(C15H11O2)4] · C2H6OS
Maria Milanova; Joana Zaharieva; Bernd Morgenstern; Kaspar Hegetschweiler; Dimitry Todorovsky; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 17–; doi:

data_8102605
_publ_section_title
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 Crystal structure of tetrabuthylammonium
 [tetrakis(dibenzoylmethanato)europium(III)] --- dimethyl sulfoxide
 (1:1), [N(C4H9)4][Eu(C15H11O2)4] &#x00B7; C2H6OS
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              17
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety
'2(C60 H44 Eu O8), 2(C16 H36 N), 2(C2 H6 O S)'
_chemical_formula_sum            'C156 H172 Eu2 N2 O18 S2'
_chemical_formula_weight         2731.00
_chemical_name_systematic
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Tetrabuthylammonium[tetrakis(dibenzoylmethanato)europate(III)]^.^DMSO
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 111.5280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1458(4)
_cell_length_b                   24.4509(5)
_cell_length_c                   28.1465(5)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      2.24
_cell_volume                     13537.5(5)
_computing_cell_refinement       'Bruker SMART (Bruker, 2004)'
_computing_data_collection       'Bruker SMART (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Diamond, Vers. 3.1f (Brandenburg, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 Apex, Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            131406
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8382
_exptl_absorpt_correction_T_min  0.5715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             5696
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1710
_refine_ls_number_reflns         29545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+27.9281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                22834
_reflns_number_total             29545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2834.cff
_cod_data_source_block           sh2817a
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        13537.5(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               8102605