Scandium and lanthanum hydride complexes stabilized by super-bulky penta-arylcyclopentadienyl ligands.
Wang, Yang; Del Rosal, Iker; Qin, Guorui; Zhao, Lanxiao; Maron, Laurent; Shi, Xianghui; Cheng, Jianhua; Chemical communications (Cambridge, England) 57 (2021) 7766–7769; doi:10.1039/d1cc01841h

data_7128602
_publ_section_title
;
 Scandium and lanthanum hydride complexes stabilized by super-bulky
 penta-arylcyclopentadienyl ligands.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7766
_journal_page_last               7769
_journal_paper_doi               10.1039/d1cc01841h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C120  H100  O1  Sc1'
_chemical_formula_sum            'C69 H95 O Sc'
_chemical_formula_weight         985.40
_chemical_name_common            '[(CpAr)Sc(H)(OBu)]2'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-09 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.8710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5086(13)
_cell_length_b                   26.3426(19)
_cell_length_c                   15.7814(12)
_cell_measurement_reflns_used    35980
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.409
_cell_measurement_theta_min      1.422
_cell_volume                     6226.5(8)
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31757
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.546
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             2152
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         10920
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0827
_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^)+(0.1177P)^2^+3.7635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6544
_reflns_number_total             10920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01841h2.cif
_cod_data_source_block           D160
_cod_depositor_comments
'Adding full bibliography for 7128601--7128603.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128602
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              67601
_shelx_hkl_checksum              6028