Yttrium tris(trimethylsilylmethyl) complexes grafted onto MCM-48 mesoporous silica nanoparticles
Mortis, Alexandros; Maichle-Moessmer, Caecilia; Anwander, Reiner; Dalton Transactions  (2022) –; doi:10.1039/D1DT03876A

data_7709059
_publ_section_title
;
 Yttrium tris(trimethylsilylmethyl) complexes grafted onto MCM-48
 mesoporous silica nanoparticles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03876A
_journal_year                    2022
_chemical_formula_sum            'C27 H61 N2 O Si3 Y'
_chemical_formula_weight         602.95
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-21 deposited with the CCDC.	2021-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.710(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.358(2)
_cell_length_b                   17.966(3)
_cell_length_c                   19.580(4)
_cell_measurement_reflns_used    7878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.299
_cell_volume                     3580.2(12)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54834
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.551
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0293P)^2^+0.8944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6273
_reflns_number_total             8879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03876a2.cif
_cod_data_source_block           2_mo_AM036_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709059
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.694
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              57841
_shelx_hkl_checksum              34045