Structural comparison of [Ce(O<sup>t</sup>Bu)Cl(THF)<sub>5</sub>](BPh<sub>4</sub>) to smaller rare earth analogues.
Thomas, Jarrod R.; Sarma, Kavisha A.; Giansiracusa, Marcus J.; Sulway, Scott A.; Acta crystallographica. Section C, Structural chemistry 80 (2024) 761–765; doi:10.1107/S2053229624009872

data_2312668
_publ_section_title
;
 Structural comparison of
 [Ce(O<sup>t</sup>Bu)Cl(THF)<sub>5</sub>](BPh<sub>4</sub>) to smaller rare
 earth analogues.
;
_journal_coeditor_code           UX3010
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              761
_journal_page_last               765
_journal_paper_doi               10.1107/S2053229624009872
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'[Ce (C4 H9 O1) Cl (C4 H8 O1)5] (C24 H20 B), 2C4 H8 O'
_chemical_formula_moiety         'C24 H49 Ce Cl O6 +, C24 H20 B -, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H85 B Ce Cl O8'
_chemical_formula_weight         1072.61
_chemical_name_systematic
;
(<i>tert</i>-Butoxido)chloridopentakis(tetrahydrofuran)lanthanide(III)
tetraphenylborate tetrahydrofuran disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.041(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6042(13)
_cell_length_b                   12.5699(11)
_cell_length_c                   32.334(3)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.256
_cell_measurement_theta_min      2.410
_cell_volume                     5529.2(9)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            175436
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.206
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       plate
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.469
_refine_diff_density_min         -2.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         13757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+34.4195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                11590
_reflns_number_total             13757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ux3010sup1.cif
_cod_data_source_block           1-Ce_100K
_cod_depositor_comments
'Adding full bibliography for 2312668--2312669.cif.'
_cod_original_cell_volume        5529.3(9)
_cod_database_code               2312668
_cod_database_fobs_code          2312668
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.913
_shelx_hkl_checksum              94327
_shelx_res_checksum              24492