Rare-Earth-Metal Allyl Complexes Supported by the [2-(N,N-Dimethylamino)ethyl]tetramethylcyclopentadienyl Ligand: Structural Characterization, Reactivity, and Isoprene Polymerization
Jende, Lars N.; Hollfelder, Christoph O.; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Organometallics 34 (2015) 32–; doi:10.1021/om500725g

data_4085082
_publ_section_title
;
 Rare-Earth-Metal Allyl Complexes Supported by the
 [2-(N,N-Dimethylamino)ethyl]tetramethylcyclopentadienyl Ligand:
 Structural Characterization, Reactivity, and Isoprene Polymerization
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              32
_journal_paper_doi               10.1021/om500725g
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C19 H32 N Y'
_chemical_formula_weight         363.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_cell_angle_alpha                90
_cell_angle_beta                 114.260(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4644(4)
_cell_length_b                   13.9975(5)
_cell_length_c                   8.5546(4)
_cell_measurement_reflns_used    10618
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.35
_cell_measurement_theta_min      5.82
_cell_volume                     924.05(7)
_computing_cell_refinement       'X-Area Software Package'
_computing_data_collection       'X-Area Software Package'
_computing_data_reduction        'X-Area Software Pachage'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
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_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  0.0718
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.959
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_diffrn_reflns_theta_min         2.910
_exptl_absorpt_coefficient_mu    3.151
_exptl_absorpt_correction_T_max  1.04300
_exptl_absorpt_correction_T_min  0.36619
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   MulAbs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
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_refine_diff_density_max         0.509
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 2018 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.022(6)
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.8589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                4646
_reflns_number_total             4788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500725g_si_003.cif
_cod_data_source_block           1a(lj116a)
_cod_depositor_comments
'Adding full bibliography for 4085082--4085086.cif.'
_cod_database_code               4085082
_shelx_estimated_absorpt_t_min   0.302
_shelx_estimated_absorpt_t_max   0.571
_shelxl_version_number           2013-3
_shelx_res_checksum              58184
_shelx_hkl_checksum              85695