Yttrium Hydride Complex Bearing CpPN/Amidinate Heteroleptic Ligands: Synthesis, Structure, and Reactivity
Jian, Zhongbao; Hangaly, Noa K.; Rong, Weifeng; Mou, Zehuai; Liu, Dongtao; Li, Shihui; Trifonov, Alexander A.; Sundermeyer, Jörg; Cui, Dongmei; Organometallics 31 (2012) 4579–; doi:10.1021/om3003703

data_4078590
_publ_section_title
;
 Yttrium Hydride Complex Bearing CpPN/Amidinate Heteroleptic Ligands:
 Synthesis, Structure, and Reactivity
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              4579
_journal_paper_doi               10.1021/om3003703
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C80 H114 N6 P2 Si2 Y2'
_chemical_formula_weight         1455.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.194(3)
_cell_angle_beta                 111.367(3)
_cell_angle_gamma                105.884(2)
_cell_formula_units_Z            2
_cell_length_a                   17.814(2)
_cell_length_b                   19.028(3)
_cell_length_c                   19.232(4)
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      22.5333
_cell_measurement_theta_min      2.2745
_cell_volume                     5127.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.2268
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23628
_diffrn_reflns_theta_full        23.97
_diffrn_reflns_theta_max         23.97
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.7592
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         15825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                6854
_reflns_number_total             15825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3003703_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5127.5(15)
_cod_database_code               4078590