Bis(cyclopentadienyl)yttrium Complexes of the Ligand [N(QPPh2)2]- (Q = S, Se): Synthesis, Structure, and NMR Properties of Cp2Y[η3-N(QPPh2)2]
Christopher G. Pernin; James A. Ibers; Inorganic Chemistry 38 (1999) 5478–5483; doi:10.1021/ic990602n

data_4322432
_publ_section_title
;
 Bis(cyclopentadienyl)yttrium Complexes of the Ligand [N(QPPh2)2]- (Q = S,
 Se): Synthesis, Structure, and NMR Properties of Cp2Y[\h3-N(QPPh2)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5478
_journal_page_last               5483
_journal_paper_doi               10.1021/ic990602n
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C34 H30 N P2 S2 Y'
_chemical_formula_weight         667.56
_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                87.382(9)
_cell_angle_beta                 87.358(9)
_cell_angle_gamma                68.689(9)
_cell_formula_units_Z            2
_cell_length_a                   9.685(5)
_cell_length_b                   12.176(6)
_cell_length_c                   13.978(7)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.46
_cell_volume                     1533.3(13)
_computing_cell_refinement       'SAINT-Plus version 5.101 (Bruker, 1997)'
_computing_data_collection       'SMART version 5.101 (Bruker, 1997)'
_computing_data_reduction        'SAINT-Plus version 5.101 (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.1304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11332
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_refine_diff_density_max         1.828
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                4023
_reflns_number_total             6805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990602n_1.cif
_cod_data_source_block           Cp2Y[N(SPPh2)2]
_cod_original_cell_volume        1533.1(13)
_cod_database_code               4322432