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_7709060
_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            'C18 H49 N2 Si3 Y'
_chemical_formula_weight         466.77
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7951(4)
_cell_length_b                   16.2051(6)
_cell_length_c                   17.2568(7)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.39
_cell_volume                     2739.18(19)
_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_molecular_graphics    'POV-Ray v. 3.6/ORTEP3'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0473
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28551
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.360
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5734
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 2582 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0169P)^2^+1.9431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0580
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                6298
_reflns_number_total             6481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03876a2.cif
_cod_data_source_block           4_mo_am84_0m_all
_cod_database_code               7709060
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.759
_shelx_res_checksum              23568
_shelx_hkl_checksum              541