Crystal structure and catalytic activity of tetrakis(μ~2~-ethyl 2,6-di-<i>tert</i>-butyl-4-methylphenyl phosphato-κ^2^<i>O</i>:<i>O</i>')bis(ethyl 2,6-di-<i>tert</i>-butyl-4-methylphenyl phosphato-κ^2^<i>O</i>,<i>O</i>')dilutetium <i>n</i>-heptane disolvate
Minyaev, Mikhail E.; Tavtorkin, Alexander N.; Korchagina, Sof'ya A.; Nifant'ev, Ilya E.; Churakov, Andrei V.; Acta Crystallographica Section E 74 (2018) 543–547; doi:10.1107/S2056989018004565

data_2243638
_publ_section_title
;
 Crystal structure and catalytic activity of tetrakis(\m~2~-ethyl
 2,6-di-<i>tert</i>-butyl-4-methylphenyl
 phosphato-\k^2^<i>O</i>:<i>O</i>')bis(ethyl
 2,6-di-<i>tert</i>-butyl-4-methylphenyl
 phosphato-\k^2^<i>O</i>,<i>O</i>')dilutetium <i>n</i>-heptane disolvate
;
_journal_coeditor_code           SU5432
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              543
_journal_page_last               547
_journal_paper_doi               10.1107/S2056989018004565
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Lu2 (C17 H28 O4 P1)6], 2C7 H16'
_chemical_formula_moiety         'C102 H168 Lu2 O24 P6, 2(C7 H16)'
_chemical_formula_sum            'C116 H200 Lu2 O24 P6'
_chemical_formula_weight         2514.51
_chemical_name_systematic
;
Tetrakis(\m~2~-ethyl
2,6-di-<i>tert</i>-butyl-4-methylphenyl phosphato-\k^2^<i>O</i>:<i>O</i>')\
bis(ethyl
2,6-di-<i>tert</i>-butyl-4-methylphenyl phosphato-\k^2^<i>O</i>,<i>O</i>')\
dilutetium <i>n</i>-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                80.469(2)
_cell_angle_beta                 87.417(2)
_cell_angle_gamma                74.798(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8828(15)
_cell_length_b                   19.983(2)
_cell_length_c                   22.392(2)
_cell_measurement_reflns_used    3700
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.966
_cell_measurement_theta_min      2.170
_cell_volume                     6337.7(11)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.975
_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  0.0988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46151
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.418
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.7858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.504
_refine_ls_extinction_coef       0.00024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL-2017/1; Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1386
_refine_ls_number_reflns         24296
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0535P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                13178
_reflns_number_total             24296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5432sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6337.8(11)
_cod_database_code               2243638
_cod_database_fobs_code          2243638
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              29415
_shelx_res_checksum              79275