Ab initio structure determination of [Eu5(C2H4O2)6(CH3CO2)3] n by X-ray powder diffraction
Abdallah, Amal; Ammar, Souad; Ban, Voraksmy; Sibille, Romain; Francois, Michel; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74 (2018) 592–; doi:10.1107/S2052520618012982

data_2021924
_publ_section_title
;
 &#x000D; Ab initio structure determination of
 [Eu5(C2H4O2)6(CH3CO2)3]&#x000D; n&#x000D; by X-ray powder diffraction
;
_journal_coeditor_code           RA5042SUP1
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              592
_journal_paper_doi               10.1107/S2052520618012982
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C18 H33 Eu5 O18'
_chemical_formula_structural
'(Eu2+)3 (Eu3+)2[(C2H5O2)-]3[(C2H4O2)2-]3[(CH3COO)-]3'
_chemical_formula_sum            'C18 H33 Eu5 O18'
_chemical_formula_weight         1297.29
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            32
_cell_length_a                   28.7121(3)
_cell_length_b                   28.7121(3)
_cell_length_c                   28.7121(3)
_cell_measurement_temperature    293
_cell_volume                     23669.8(4)
_computing_molecular_graphics    DIAMOND
_computing_publication_material  WORD
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'CRISTAL  Beamline, SOLEIL'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.776651
_diffrn_reflns_theta_max         47.0
_diffrn_reflns_theta_min         2.0016
_diffrn_source                   'CRISTAL  Beamline, SOLEIL'
_exptl_absorpt_coefficient_mu    13.196
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.912
_exptl_crystal_F_000             19200
_pd_block_diffractogram_id       GL68_sls_Ia-3d_fox_3Eu_2EG_1Ac_Eufixe
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.003602
_pd_meas_2theta_range_max        60.00120
_pd_meas_2theta_range_min        2.00160
_pd_meas_number_of_points        16112
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.003602
_pd_proc_2theta_range_max        60.0064
_pd_proc_2theta_range_min        2.0068
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.026
_pd_proc_ls_prof_wR_expected     0.0036
_pd_proc_ls_prof_wR_factor       0.029
_pd_proc_wavelength              0.776651
_pd_spec_mounting
; 
powder in a glass capillary 
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   68.1
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     53
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     16
_refine_ls_R_I_factor            0.076
_cod_data_source_file            ra5042sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        23669.7(4)
_cod_database_code               2021924
_pd_proc_ls_prof_cr_factor       0.010
_pd_proc_ls_prof_cwr_factor      0.013
_pd_proc_ls_prof_cwr_expected    0.0158
_pd_proc_ls_prof_chi2            68.1224
_pd_proc_ls_prof_echi2           68.4655