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_4086089
_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(C32 H12 B F24), 2(C15 H34 N4 O Y), C4 H10 O'
_chemical_formula_sum            'C98 H102 B2 F48 N8 O3 Y2'
_chemical_formula_weight         2551.31
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.5372(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5841(10)
_cell_length_b                   19.2813(15)
_cell_length_c                   22.6717(17)
_cell_measurement_reflns_used    4141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.22
_cell_volume                     5465.2(7)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0978
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65664
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.511
_diffrn_reflns_theta_min         1.390
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         11312
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0907
_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^)+(0.1484P)^2^+5.3707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2429
_refine_ls_wR_factor_ref         0.2782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6544
_reflns_number_total             11312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00422_si_008.cif
_cod_data_source_block           8c
_cod_depositor_comments
'Adding full bibliography for 4086086--4086089.cif.'
_cod_database_code               4086089
_shelx_estimated_absorpt_t_min   0.724
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-4
_shelx_res_checksum              71744
_shelx_hkl_checksum              81916