Crystal structure of tris[bis(2,6-diisopropylphenyl) phosphato-κ<i>O</i>]pentakis(methanol-κ<i>O</i>)europium methanol monosolvate
Kalugin, Alexey E.; Lyssenko, Konstantin A.; Minyaev, Mikhail E.; Roitershtein, Dmitrii M.; Puntus, Lada N.; Varaksina, Evgenia A.; Nifant'ev, Ilya E.; Acta Crystallographica Section E 75 (2019) 1892–1896; doi:10.1107/S2056989019015421

data_2243203
_publ_section_title
;
 Crystal structure of tris[bis(2,6-diisopropylphenyl)
 phosphato-\k<i>O</i>]pentakis(methanol-\k<i>O</i>)europium methanol
 monosolvate
;
_journal_coeditor_code           SU5526
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1892
_journal_page_last               1896
_journal_paper_doi               10.1107/S2056989019015421
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Eu (C24 H34 O4 P)3 (C H4 O)5], C H4 O'
_chemical_formula_moiety         'C77 H122 Eu O17 P3, C H4 O'
_chemical_formula_sum            'C78 H126 Eu O18 P3'
_chemical_formula_weight         1596.65
_chemical_name_systematic
;
Tris[bis(2,6-diisopropylphenyl) phosphato-\k<i>O</i>]pentakis(methanol-\
\k<i>O</i>)europium methanol monosolvate
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.9640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4010(17)
_cell_length_b                   10.6604(8)
_cell_length_c                   33.543(2)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.452
_cell_volume                     8362.9(10)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            158417
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.327
_diffrn_reflns_theta_min         1.470
_diffrn_source                   'X-Ray tube'
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         29661
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0240P)^2^+8.2744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                24028
_reflns_number_total             29661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5526sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        8363.0(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243203
_cod_database_fobs_code          2243203
_shelx_estimated_absorpt_t_min   0.690
_shelx_estimated_absorpt_t_max   0.832
_shelx_hkl_checksum              83744
_shelx_res_checksum              25150