Remarkable Dichotomy of Oligomeric Chain Structures of Dilithium(amidoalkyl-cyclopentadienide) Systems Li2[C5H4-CHR-NAr]
Kotov, Vasily V.; Wang, Cun; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard; Organometallics 26 (2007) 6258–; doi:10.1021/om700885g

data_4074069
_publ_section_title
;
 Remarkable Dichotomy of Oligomeric Chain Structures of
 Dilithium(amidoalkyl-cyclopentadienide) Systems Li2[C5H4-CHR-NAr]
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6258
_journal_paper_doi               10.1021/om700885g
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C25 H37 Li2 N O3'
_chemical_formula_weight         413.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.19(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.293(1)
_cell_length_b                   19.924(1)
_cell_length_c                   10.208(1)
_cell_measurement_reflns_used    4007
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     2388.5(4)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'XP (BrukerAXS, 2000) and SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16084
_diffrn_reflns_theta_full        68.17
_diffrn_reflns_theta_max         68.17
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9202
_exptl_absorpt_correction_T_min  0.8270
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0602
_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 w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+1.3083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                3591
_reflns_number_total             4179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700885g-file002.cif
_cod_data_source_block           erk3449
_cod_original_cell_volume        2388.5(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4074069