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_4086087
_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         'C20 H46 N4 O Si Y, C32 H12 B F24'
_chemical_formula_sum            'C52 H58 B F24 N4 O Si Y'
_chemical_formula_weight         1338.83
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_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                 132.16(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    3164
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.27
_cell_measurement_theta_min      2.17
_cell_volume                     5691(5)
_computing_cell_refinement       'Bruker SMART (2001)'
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_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
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_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
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_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            60714
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.218
_diffrn_reflns_theta_min         1.528
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.8002
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Brukler Sadabs'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       fragment
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_refine_diff_density_max         1.564
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7387
_reflns_number_total             12638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00422_si_008.cif
_cod_data_source_block           5c
_cod_depositor_comments
'Adding full bibliography for 4086086--4086089.cif.'
_cod_database_code               4086087
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.800
_shelxl_version_number           2013-4
_shelx_res_checksum              68537
_shelx_hkl_checksum              94352