Crystal structure of tribenzylbis(tetrahydrofuran-κO)lutetium(III)
Saliu, Kuburat O.; Takats, Josef; McDonald, Robert; Acta Crystallographica Section E Crystallographic Communications 74 (2018) 88–; doi:10.1107/S2056989017018254

data_2020896
_publ_section_title
;
 Crystal structure of tribenzylbis(tetrahydrofuran-\kO)lutetium(III)
;
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              88
_journal_paper_doi               10.1107/S2056989017018254
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Lu (C7 H7)3 (C4 H8 O)2]'
_chemical_formula_moiety         'C29 H37 Lu O2'
_chemical_formula_sum            'C29 H37 Lu O2'
_chemical_formula_weight         592.55
_chemical_name_systematic
;
Tribenzylbis(tetrahydrofuran-\k<i>O</i>)lutetium(III)
;
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                75.1572(11)
_cell_angle_beta                 77.8324(11)
_cell_angle_gamma                73.4904(11)
_cell_formula_units_Z            2
_cell_length_a                   7.7103(7)
_cell_length_b                   12.7416(11)
_cell_length_c                   14.2187(12)
_cell_measurement_reflns_used    5362
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.79
_cell_volume                     1280.16(19)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD detector/PLATFORM'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11301
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.705
_exptl_absorpt_coefficient_mu    3.878
_exptl_absorpt_correction_T_max  0.7638
_exptl_absorpt_correction_T_min  0.2158
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       prism
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0273P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                5331
_reflns_number_total             5803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2048sup1.cif
_cod_data_source_block           I
_cod_database_code               2020896
_shelx_estimated_absorpt_t_min   0.258
_shelx_estimated_absorpt_t_max   0.722
_shelx_hkl_checksum              35325
_shelx_res_checksum              69644
_cod_database_fobs_code 2020896