2-Aminopyrrolyl Dilithium Compounds: Synthesis, Structural Diversity, and Catalytic Activity for Amidation of Aldehydes with Amines
Guo, Zhiqiang; Liu, Qiao; Wei, Xuehong; Zhang, Yongbin; Tong, Hongbo; Chao, Jianbin; Guo, Jianping; Liu, Diansheng; Organometallics 32 (2013) 4677–; doi:10.1021/om4006609

data_4081385
_publ_section_title
;
 2-Aminopyrrolyl Dilithium Compounds: Synthesis, Structural Diversity, and
 Catalytic Activity for Amidation of Aldehydes with Amines
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4677
_journal_paper_doi               10.1021/om4006609
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C30 H60 Li4 N8'
_chemical_formula_weight         560.62
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 128.923(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.849(5)
_cell_length_b                   10.452(2)
_cell_length_c                   17.811(7)
_cell_measurement_temperature    234(2)
_cell_volume                     3743.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      234(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7967
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0049(19)
_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   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0844
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.3077
_reflns_number_gt                1845
_reflns_number_total             3323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4006609_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4081385