Dinuclear neodymium and lanthanum bis(2,6-diisopropylphenyl) phosphate complexes bearing a hydroxide ligand: catalytic activity of the Nd complex in 1,3-diene polymerization
Minyaev, Mikhail E.; Korchagina, Sof'ya A.; Tavtorkin, Alexander N.; Churakov, Andrei V.; Nifant'ev, Ilya E.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618006666

data_2021126
_publ_section_title
;
 Dinuclear neodymium and lanthanum bis(2,6-diisopropylphenyl) phosphate
 complexes bearing a hydroxide ligand: catalytic activity of the Nd
 complex in 1,3-diene polymerization
;
_journal_coeditor_code           JX3012
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618006666
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Nd2 (C24 H34 O4 P)4 (O H) (H2 O)4], 2C6 H14'
_chemical_formula_moiety         'C96 H145 Nd2 O21 P4, C24 H34 O4 P, 2(C7 H16)'
_chemical_formula_sum            'C134 H211 Nd2 O25 P5'
_chemical_formula_weight         2665.35
_chemical_name_systematic
;
Tetraaquatetrakis[bis(2,6-diisopropylphenyl) phosphato]-\m-hydroxido-dineodymium
bis(2,6-diisopropylphenyl) phosphate heptane 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_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-2017/1
_cell_angle_alpha                102.142(7)
_cell_angle_beta                 95.211(7)
_cell_angle_gamma                90.412(7)
_cell_formula_units_Z            2
_cell_length_a                   15.094(7)
_cell_length_b                   17.491(8)
_cell_length_c                   27.444(13)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.300
_cell_measurement_theta_min      2.123
_cell_volume                     7052(6)
_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
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_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  0.0445
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            67443
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.725
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.8485
_exptl_absorpt_correction_T_min  0.7276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1543
_refine_ls_number_reflns         30708
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+2.5591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                25175
_reflns_number_total             30708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3012sup1.cif
_cod_data_source_block           Nd
_cod_original_cell_volume        7051(6)
_cod_database_code               2021126
_cod_database_fobs_code          2021126
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.849
_shelx_hkl_checksum              46810
_shelx_res_checksum              30682