Yttrium Dihydride Cation [YH2(THF)2]+n: Aggregate Formation and Reaction with (NNNN)-Type Macrocycles
Arndt, Stefan; Kramer, Mathias U.; Fegler, Waldemar; Nakajima, Yumiko; Del Rosal, Iker; Poteau, Romuald; Spaniol, Thomas P.; Maron, Laurent; Okuda, Jun; Organometallics 34 (2015) 3739–; doi:10.1021/acs.organomet.5b00422

data_4086086
_publ_section_title
;
 Yttrium Dihydride Cation [YH2(THF)2]+n: Aggregate Formation and Reaction
 with (NNNN)-Type Macrocycles
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3739
_journal_paper_doi               10.1021/acs.organomet.5b00422
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety
'2(C38 H48 O7 Y), 2(C16 H44 Al Si4), (C4 H8 O), C5 H12'
_chemical_formula_sum            'C117 H204 Al2 O15 Si8 Y2'
_chemical_formula_weight         2307.29
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.178(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.909(8)
_cell_length_b                   15.673(8)
_cell_length_c                   29.825(15)
_cell_measurement_reflns_used    4998
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.14
_cell_volume                     6786(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.2199
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            71974
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.432
_diffrn_reflns_theta_min         1.743
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       plate
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         14881
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0800
_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^)+(0.0520P)^2^+3.6733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7660
_reflns_number_total             14881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00422_si_008.cif
_cod_data_source_block           4f-triglyme
_cod_depositor_comments
'Adding full bibliography for 4086086--4086089.cif.'
_cod_database_code               4086086
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.842
_shelxl_version_number           2013-4
_shelx_res_checksum              69654
_shelx_hkl_checksum              1146