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_7128603
_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         'C130 H172 La2'
_chemical_formula_sum            'C130 H172 La2'
_chemical_formula_weight         2012.49
_chemical_name_common            '[(CpAr)LaH]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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-22 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0516(5)
_cell_length_b                   19.8615(5)
_cell_length_c                   31.0309(8)
_cell_measurement_reflns_used    86109
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.408
_cell_measurement_theta_min      1.025
_cell_volume                     12331.7(5)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0425
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            74455
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        24.499
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_min         1.445
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   \^a\/E?Sheldrick,
_exptl_crystal_colour            Dark-Purple
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4264
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Benzene'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1179
_refine_ls_number_reflns         19696
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+10.9399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14681
_reflns_number_total             19696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01841h2.cif
_cod_data_source_block           D235
_cod_depositor_comments
'Adding full bibliography for 7128601--7128603.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128603
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              40814
_shelx_hkl_checksum              78518
_shelx_fab_checksum              97276