Facile Construction of a Novel Aminoquinazolinate Anionic Ligand through Organolanthanide-Mediated Intermolecular Nucleophilic Addition/Cyclization of Anthranilonitrile
Jie Zhang; Yanan Han; Fuyan Han; Zhenxia Chen; Linhong Weng; Xigeng Zhou; Inorganic Chemistry 47 (2008) 5552–5554; doi:10.1021/ic800782r

data_4305851
_publ_section_title
;
Facile Construction of a Novel Aminoquinazolinate Anionic Ligand through
Organolanthanide-Mediated Intermolecular Nucleophilic Addition/Cyclization
of Anthranilonitrile
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5552
_journal_page_last               5554
_journal_paper_doi               10.1021/ic800782r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C24 H21 Er N4'
_chemical_formula_weight         532.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   31.880(8)
_cell_length_b                   31.880(8)
_cell_length_c                   10.801(4)
_cell_measurement_reflns_used    930
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.420
_cell_measurement_theta_min      2.555
_cell_volume                     9507(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            14539
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        6.60
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  0.7958
_exptl_absorpt_correction_T_min  0.5860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4698
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0247P)^2^+15.6300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                2607
_reflns_number_total             4163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800782r-file001_1.cif
_cod_data_source_block           f60928d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2020-11-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         799.06
_cod_original_formula_units_Z            12
_cod_original_cell_volume        9506(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C36 H31.50 Er1.50 N6'
_cod_database_code               4305851