Isomorphous rare-earth tris[bis(2,6-diisopropylphenyl) phosphate] complexes and their catalytic properties in 1,3-diene polymerization and in the inhibited oxidation of polydimethylsiloxane
Minyaev, Mikhail E.; Tavtorkin, Alexander N.; Korchagina, Sof'ya A.; Bondarenko, Galina N.; Churakov, Andrei V.; Nifant'ev, Ilya E.; Acta Crystallographica Section C 74 (2018) 590–598; doi:10.1107/S2053229618005570

data_2021112
_publ_section_title
;
 Isomorphous rare-earth tris[bis(2,6-diisopropylphenyl) phosphate]
 complexes and their catalytic properties in 1,3-diene polymerization and
 in the inhibited oxidation of polydimethylsiloxane
;
_journal_coeditor_code           QF3008
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              590
_journal_page_last               598
_journal_paper_doi               10.1107/S2053229618005570
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Nd (C24 H34 O4 P1)3 (C H4 O)5], C H4 O'
_chemical_formula_moiety         'C77 H122 Nd O17 P3, C H4 O'
_chemical_formula_sum            'C78 H126 Nd O18 P3'
_chemical_formula_weight         1588.93
_chemical_name_systematic
;
Tris[bis(2,6-diisopropylphenyl)
phosphato-\k<i>O</i>]pentakis(methanol-\k<i>O</i>)neodymium 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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 92.0380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5159(8)
_cell_length_b                   10.6376(4)
_cell_length_c                   33.6934(12)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.065
_cell_measurement_theta_min      2.410
_cell_volume                     8423.2(5)
_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, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.936
_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  0.0702
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            83351
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.536
_diffrn_reflns_theta_min         2.008
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_correction_T_min  0.7751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         24145
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0413P)^2^+0.4410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                17503
_reflns_number_total             24145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3008sup1.cif
_cod_data_source_block           Nd-3
_cod_database_code               2021112
_cod_database_fobs_code          2021112
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              66914
_shelx_res_checksum              78234