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_2020540
_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          '[Y (C14 H11 O2)6 (C4 H10 O2)2]'
_chemical_formula_moiety         'C92 H86 O16 Y2'
_chemical_formula_sum            'C92 H86 O16 Y2'
_chemical_formula_weight         1625.42
_chemical_name_common
;
hexakis(diphenylacetato)-bis(1,2-dimethoxyethane)-di-yttrium
;
_chemical_name_systematic
Tetrakis(\m-2,2-diphenylacetato)-\k^4^<i>O</i>:<i>O</i>';\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(1,2-dimethoxyethane-\k^2^<i>O</i>,<i>O</i>')(2,2-diphenylacetato-\k^2^<i>O</i>,<i>O</i>')yttrium(III)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.370(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4292(17)
_cell_length_b                   21.371(3)
_cell_length_c                   16.335(3)
_cell_measurement_reflns_used    1280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      2.64
_cell_volume                     3897.3(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0425
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33597
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_diffrn_reflns_theta_max         30.802
_diffrn_reflns_theta_min         1.593
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         12128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+1.2617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                8929
_reflns_number_total             12128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3627sup1.cif
_cod_data_source_block           mol-2
_cod_depositor_comments
'Adding full bibliography for 2020539--2020541.cif.'
_cod_original_cell_volume        3897.3(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2020540
_cod_database_fobs_code          2020540
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.789
_shelx_hkl_checksum              91737
_shelx_res_checksum              9156