Di- and triphenylacetate complexes of yttrium and europium
Minyaev, Mikhail E.; Vinogradov, Alexandr A.; Roitershtein, Dmitrii M.; Lyssenko, Konstantin A.; Ananyev, Ivan V.; Nifant'ev, Ilya E.; Acta Crystallographica Section C 72 (2016) 578–584; doi:10.1107/S2053229616009748

data_2020541
_publ_section_title
;
 Di- and triphenylacetate complexes of yttrium and europium
;
_journal_coeditor_code           SK3627
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              578
_journal_page_last               584
_journal_paper_doi               10.1107/S2053229616009748
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Eu (C19 H15 O2)3 (C H4 O)4], 2C H4 O'
_chemical_formula_moiety         'C64 H61 Eu O10, 2(C H4 O)'
_chemical_formula_sum            'C66 H69 Eu O12'
_chemical_formula_weight         1206.17
_chemical_name_common
;
tris(triphenylacetato)-tetrakis(methanol)-europium methanol disolvate
;
_chemical_name_systematic
'Tetrakis(methanol-\k<i>O</i>)tris(2,2,2-triphenylacetato)-\k^4^<i>O</i>:<i>O</i>';\k<i>O</i>-europium(III) methanol disolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.0794(8)
_cell_angle_beta                 92.9949(8)
_cell_angle_gamma                118.4751(7)
_cell_formula_units_Z            2
_cell_length_a                   13.3716(6)
_cell_length_b                   13.5971(6)
_cell_length_c                   17.7021(7)
_cell_measurement_reflns_used    874
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.67
_cell_measurement_theta_min      2.90
_cell_volume                     2813.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008a)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008a) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\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  0.0282
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32526
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.156
_diffrn_reflns_theta_min         1.711
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.5326
_exptl_absorpt_correction_T_min  0.4513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         17616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.7894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                15258
_reflns_number_total             17616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3627sup1.cif
_cod_data_source_block           mol-3
_cod_depositor_comments
'Adding full bibliography for 2020539--2020541.cif.'
_cod_database_code               2020541
_cod_database_fobs_code          2020541
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.843
_shelx_hkl_checksum              8562
_shelx_res_checksum              23633