(η^5^-<i>tert</i>-Butylcyclopentadienyl)chloro[<i>N</i>,<i>N</i>-(2,6-diisopropylphenyl)pentane-2,4-diiminato]ytterbium(III)
Zhang, Yong; Yao, Ying-Ming; Shen, Qi; Acta Crystallographica Section E 61 (2005) m2251–m2253; doi:10.1107/S1600536805030965

data_2207309
_publ_section_title
(\h^5^-<i>tert</i>-Butylcyclopentadienyl)chloro[<i>N</i>,<i>N</i>-(2,6-diisopropylphenyl)pentane-2,4-diiminato]ytterbium(III)
_journal_coeditor_code           NG6203
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2251
_journal_page_last               m2253
_journal_paper_doi               10.1107/S1600536805030965
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Yb (C9 H12) (C26 H42 N2) Cl]'
_chemical_formula_moiety         'C38 H54 Cl N2 Yb'
_chemical_formula_sum            'C38 H54 Cl N2 Yb'
_chemical_formula_weight         747.32
_chemical_melting_point          230
_chemical_name_common
;N,N-isopropyl-2,4-pentanediiminato tert-butylcyclopentadienyl ytterbium
 chloride
;
_chemical_name_systematic
;(\h^5^-tert-Butylcyclopentadienyl)chloro[N,N-(2,6-diisopropylphenyl)pentane-2,4-
diiminato]ytterbium(III)
;
_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                97.688(3)
_cell_angle_beta                 104.337(4)
_cell_angle_gamma                104.019(4)
_cell_formula_units_Z            2
_cell_length_a                   10.858(2)
_cell_length_b                   11.803(2)
_cell_length_c                   15.378(3)
_cell_measurement_reflns_used    8023
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     1812.8(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2000-2003)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18042
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  0.7570
_exptl_absorpt_correction_T_min  0.4627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.729
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0254P)^2^+1.8363P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                6255
_reflns_number_total             6585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6203.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               2207309
_cod_database_fobs_code          2207309