Bis(η^5^-methylcyclopentadienyl)(piperidine-<i>N</i>)(piperidinido-<i>N</i>)ytterbium
Wang, Yaorong; Yao, Yingming; Shen, Qi; Yu, Kaibei; Acta Crystallographica Section C 55 (1999) IUC9900159–; doi:10.1107/S0108270199098376

data_2009322
_publ_section_title
Bis(\h^5^-methylcyclopentadienyl)(piperidine-<i>N</i>)(piperidinido-<i>N</i>)ytterbium
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900159
_journal_paper_doi               10.1107/S0108270199098376
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Yb (C6 H7)2 (C5 H10 N) (C5 H11 N)]'
_chemical_formula_moiety         'C22 H35 N2 Yb'
_chemical_formula_sum            'C22 H35 N2 Yb'
_chemical_formula_weight         500.56
_chemical_name_systematic
;
Bis(methylcyclopentadienyl)(piperidino-N)ytterbium piperidinate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1390(10)
_cell_length_b                   13.522(2)
_cell_length_c                   17.737(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.19
_cell_measurement_theta_min      2.91
_cell_volume                     2191.9(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        'SHELXTL (Sheldrick, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'P4 Siemens'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3646
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        2.31
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.273
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   'empirical \y scans'
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1995)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.699
_refine_ls_abs_structure_details -0.031(17)
_refine_ls_abs_structure_Flack   'Flack (1983), 572 Friedel pairs'
_refine_ls_extinction_coef       0.0066(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0348P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                2962
_reflns_number_total             3293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0132.cif
_cod_data_source_block           global
_cod_database_code               2009322