#------------------------------------------------------------------------------
#$Date: 2020-11-05 10:56:28 +0200 (Thu, 05 Nov 2020) $
#$Revision: 258736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/58/4305851.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4305851
loop_
_publ_author_name
'Jie Zhang'
'Yanan Han'
'Fuyan Han'
'Zhenxia Chen'
'Linhong Weng'
'Xigeng Zhou'
_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/[σ²(Fo²)+(0.0247P)²+15.6300P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.182125(10) 0.095691(10) 0.74986(3) 0.03829(9) Uani 1 1 d . . .
N1 N 0.23421(17) 0.09423(17) 0.5801(4) 0.0395(13) Uani 1 1 d . . .
H1B H 0.2557 0.0876 0.6160 0.047 Uiso 1 1 calc R . .
H1C H 0.2150 0.0684 0.5326 0.047 Uiso 1 1 calc R . .
N2 N 0.25934(17) 0.16794(17) 0.7428(4) 0.0370(12) Uani 1 1 d . . .
N3 N 0.33721(17) 0.23517(16) 0.7056(5) 0.0379(12) Uani 1 1 d . . .
N4 N 0.21485(18) 0.15498(18) 0.9101(5) 0.0481(14) Uani 1 1 d . . .
H4B H 0.2029 0.1568 0.9799 0.058 Uiso 1 1 calc R . .
C1 C 0.2052(4) 0.0487(4) 0.9114(12) 0.087(3) Uani 1 1 d . . .
H1A H 0.2346 0.0642 0.9619 0.104 Uiso 1 1 calc R . .
C2 C 0.1636(6) 0.0429(4) 0.9481(9) 0.102(4) Uani 1 1 d . . .
H2A H 0.1562 0.0505 1.0304 0.122 Uiso 1 1 calc R . .
C3 C 0.1302(3) 0.0119(5) 0.861(2) 0.140(7) Uani 1 1 d . . .
H3A H 0.0949 -0.0061 0.8703 0.168 Uiso 1 1 calc R . .
C4 C 0.1577(9) 0.0038(4) 0.7721(11) 0.158(9) Uani 1 1 d . . .
H4A H 0.1450 -0.0207 0.7065 0.190 Uiso 1 1 calc R . .
C5 C 0.2016(6) 0.0264(5) 0.8138(14) 0.114(5) Uani 1 1 d . . .
H5A H 0.2281 0.0231 0.7781 0.137 Uiso 1 1 calc R . .
C6 C 0.1407(4) 0.1464(4) 0.7012(10) 0.086(3) Uani 1 1 d . . .
H6A H 0.1475 0.1763 0.7434 0.103 Uiso 1 1 calc R . .
C7 C 0.1037(4) 0.1007(4) 0.7305(8) 0.085(3) Uani 1 1 d . . .
H7A H 0.0796 0.0929 0.7960 0.102 Uiso 1 1 calc R . .
C8 C 0.1002(3) 0.0703(3) 0.6348(10) 0.077(3) Uani 1 1 d . . .
H8A H 0.0737 0.0370 0.6232 0.093 Uiso 1 1 calc R . .
C9 C 0.1354(3) 0.0966(4) 0.5499(7) 0.069(2) Uani 1 1 d . . .
H9A H 0.1382 0.0851 0.4678 0.083 Uiso 1 1 calc R . .
C10 C 0.1607(3) 0.1438(3) 0.5898(9) 0.071(2) Uani 1 1 d . . .
H10A H 0.1840 0.1715 0.5406 0.085 Uiso 1 1 calc R . .
C11 C 0.2616(2) 0.1342(2) 0.4956(6) 0.0401(15) Uani 1 1 d . . .
C12 C 0.2563(3) 0.1254(3) 0.3699(6) 0.060(2) Uani 1 1 d . . .
H12A H 0.2340 0.0946 0.3413 0.071 Uiso 1 1 calc R . .
C13 C 0.2831(3) 0.1612(3) 0.2868(7) 0.071(2) Uani 1 1 d . . .
H13A H 0.2792 0.1547 0.2023 0.086 Uiso 1 1 calc R . .
C14 C 0.3158(3) 0.2066(3) 0.3279(7) 0.073(2) Uani 1 1 d . . .
H14A H 0.3344 0.2310 0.2717 0.087 Uiso 1 1 calc R . .
C15 C 0.3209(2) 0.2159(2) 0.4528(6) 0.0520(18) Uani 1 1 d . . .
H15A H 0.3431 0.2469 0.4800 0.062 Uiso 1 1 calc R . .
C16 C 0.2941(2) 0.1805(2) 0.5394(5) 0.0353(14) Uani 1 1 d . . .
C17 C 0.2985(2) 0.1948(2) 0.6725(6) 0.0343(14) Uani 1 1 d . . .
C18 C 0.3363(2) 0.2517(2) 0.8245(6) 0.0384(15) Uani 1 1 d . . .
C19 C 0.3759(2) 0.2957(2) 0.8638(7) 0.0513(18) Uani 1 1 d . . .
H19A H 0.4022 0.3128 0.8113 0.062 Uiso 1 1 calc R . .
C20 C 0.3758(3) 0.3134(2) 0.9790(8) 0.065(2) Uani 1 1 d . . .
H20A H 0.4029 0.3418 1.0055 0.078 Uiso 1 1 calc R . .
C21 C 0.3366(3) 0.2902(3) 1.0566(7) 0.065(2) Uani 1 1 d . . .
H21A H 0.3368 0.3034 1.1335 0.078 Uiso 1 1 calc R . .
C22 C 0.2975(3) 0.2477(2) 1.0200(6) 0.0538(18) Uani 1 1 d . . .
H22A H 0.2711 0.2317 1.0728 0.065 Uiso 1 1 calc R . .
C23 C 0.2967(2) 0.2280(2) 0.9042(5) 0.0378(14) Uani 1 1 d . . .
C24 C 0.2561(2) 0.1834(2) 0.8591(6) 0.0409(15) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Er1 N2 55.04(16) . . ?
N4 Er1 N1 121.20(16) . . ?
N2 Er1 N1 67.61(16) . . ?
N4 Er1 C7 93.6(3) . . ?
N2 Er1 C7 119.9(3) . . ?
N1 Er1 C7 127.9(2) . . ?
N4 Er1 C6 79.1(2) . . ?
N2 Er1 C6 89.6(3) . . ?
N1 Er1 C6 114.4(3) . . ?
C7 Er1 C6 30.7(3) . . ?
N4 Er1 C2 77.5(3) . . ?
N2 Er1 C2 116.2(4) . . ?
N1 Er1 C2 122.1(3) . . ?
C7 Er1 C2 101.1(4) . . ?
C6 Er1 C2 123.1(4) . . ?
N4 Er1 C10 98.9(3) . . ?
N2 Er1 C10 81.9(2) . . ?
N1 Er1 C10 84.1(2) . . ?
C7 Er1 C10 50.8(3) . . ?
C6 Er1 C10 30.7(2) . . ?
C2 Er1 C10 151.7(4) . . ?
N4 Er1 C3 106.1(5) . . ?
N2 Er1 C3 144.8(3) . . ?
N1 Er1 C3 113.9(5) . . ?
C7 Er1 C3 87.9(3) . . ?
C6 Er1 C3 117.8(4) . . ?
C2 Er1 C3 30.9(3) . . ?
C10 Er1 C3 133.0(3) . . ?
N4 Er1 C8 124.1(3) . . ?
N2 Er1 C8 131.9(2) . . ?
N1 Er1 C8 102.4(3) . . ?
C7 Er1 C8 30.7(2) . . ?
C6 Er1 C8 50.2(3) . . ?
C2 Er1 C8 108.7(4) . . ?
C10 Er1 C8 50.0(3) . . ?
C3 Er1 C8 83.1(3) . . ?
N4 Er1 C9 127.8(2) . . ?
N2 Er1 C9 106.2(3) . . ?
N1 Er1 C9 77.4(2) . . ?
C7 Er1 C9 50.5(2) . . ?
C6 Er1 C9 50.3(3) . . ?
C2 Er1 C9 137.4(4) . . ?
C10 Er1 C9 30.3(2) . . ?
C3 Er1 C9 108.4(4) . . ?
C8 Er1 C9 30.1(2) . . ?
N4 Er1 C1 80.5(3) . . ?
N2 Er1 C1 97.1(2) . . ?
N1 Er1 C1 95.7(4) . . ?
C7 Er1 C1 129.8(4) . . ?
C6 Er1 C1 149.4(4) . . ?
C2 Er1 C1 28.9(3) . . ?
C10 Er1 C1 179.0(3) . . ?
C3 Er1 C1 48.0(3) . . ?
C8 Er1 C1 131.0(3) . . ?
C9 Er1 C1 150.5(3) . . ?
N4 Er1 C4 125.7(3) . . ?
N2 Er1 C4 131.6(5) . . ?
N1 Er1 C4 82.9(5) . . ?
C7 Er1 C4 108.5(6) . . ?
C6 Er1 C4 138.4(6) . . ?
C2 Er1 C4 50.3(3) . . ?
C10 Er1 C4 133.8(4) . . ?
C3 Er1 C4 31.0(4) . . ?
C8 Er1 C4 90.3(5) . . ?
C9 Er1 C4 103.4(4) . . ?
C1 Er1 C4 47.1(3) . . ?
C11 N1 Er1 124.1(3) . . ?
C17 N2 C24 120.1(5) . . ?
C17 N2 Er1 144.6(4) . . ?
C24 N2 Er1 95.3(4) . . ?
C17 N3 C18 115.8(5) . . ?
C24 N4 Er1 97.8(4) . . ?
C5 C1 C2 112.3(12) . . ?
C5 C1 Er1 78.0(6) . . ?
C2 C1 Er1 74.3(5) . . ?
C1 C2 C3 104.9(10) . . ?
C1 C2 Er1 76.9(5) . . ?
C3 C2 Er1 75.6(5) . . ?
C2 C3 C4 105.5(10) . . ?
C2 C3 Er1 73.6(5) . . ?
C4 C3 Er1 75.0(6) . . ?
C5 C4 C3 104.9(11) . . ?
C5 C4 Er1 77.1(7) . . ?
C3 C4 Er1 74.0(6) . . ?
C1 C5 C4 112.2(13) . . ?
C1 C5 Er1 74.8(6) . . ?
C4 C5 Er1 74.7(7) . . ?
C7 C6 C10 108.3(8) . . ?
C7 C6 Er1 74.4(5) . . ?
C10 C6 Er1 75.4(4) . . ?
C6 C7 C8 107.2(8) . . ?
C6 C7 Er1 74.9(5) . . ?
C8 C7 Er1 76.1(4) . . ?
C9 C8 C7 108.6(8) . . ?
C9 C8 Er1 75.1(4) . . ?
C7 C8 Er1 73.2(4) . . ?
C8 C9 C10 108.3(8) . . ?
C8 C9 Er1 74.8(4) . . ?
C10 C9 Er1 74.3(4) . . ?
C9 C10 C6 107.6(8) . . ?
C9 C10 Er1 75.4(4) . . ?
C6 C10 Er1 73.9(5) . . ?
C12 C11 C16 120.0(6) . . ?
C12 C11 N1 118.7(6) . . ?
C16 C11 N1 121.2(5) . . ?
C13 C12 C11 120.9(7) . . ?
C12 C13 C14 119.9(7) . . ?
C13 C14 C15 119.6(7) . . ?
C14 C15 C16 122.0(6) . . ?
C15 C16 C11 117.6(6) . . ?
C15 C16 C17 118.5(5) . . ?
C11 C16 C17 123.8(5) . . ?
N3 C17 N2 126.3(6) . . ?
N3 C17 C16 117.4(5) . . ?
N2 C17 C16 115.8(5) . . ?
N3 C18 C23 123.2(5) . . ?
N3 C18 C19 118.6(6) . . ?
C23 C18 C19 118.1(6) . . ?
C20 C19 C18 120.2(7) . . ?
C19 C20 C21 121.4(7) . . ?
C22 C21 C20 119.5(7) . . ?
C21 C22 C23 120.7(7) . . ?
C22 C23 C18 120.0(6) . . ?
C22 C23 C24 123.5(6) . . ?
C18 C23 C24 116.5(5) . . ?
N4 C24 N2 111.8(5) . . ?
N4 C24 C23 130.1(6) . . ?
N2 C24 C23 118.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 N4 2.384(5) . ?
Er1 N2 2.388(5) . ?
Er1 N1 2.490(5) . ?
Er1 C7 2.593(8) . ?
Er1 C6 2.600(7) . ?
Er1 C2 2.602(8) . ?
Er1 C10 2.619(7) . ?
Er1 C3 2.627(8) . ?
Er1 C8 2.629(7) . ?
Er1 C9 2.633(7) . ?
Er1 C1 2.633(8) . ?
Er1 C4 2.640(10) . ?
N1 C11 1.451(7) . ?
N2 C17 1.341(7) . ?
N2 C24 1.372(7) . ?
N3 C17 1.311(7) . ?
N3 C18 1.394(7) . ?
N4 C24 1.291(7) . ?
C1 C5 1.245(13) . ?
C1 C2 1.305(13) . ?
C2 C3 1.392(15) . ?
C3 C4 1.410(17) . ?
C4 C5 1.293(17) . ?
C6 C7 1.376(12) . ?
C6 C10 1.383(11) . ?
C7 C8 1.383(11) . ?
C8 C9 1.365(10) . ?
C9 C10 1.373(10) . ?
C11 C12 1.380(8) . ?
C11 C16 1.394(8) . ?
C12 C13 1.366(9) . ?
C13 C14 1.366(10) . ?
C14 C15 1.373(9) . ?
C15 C16 1.383(8) . ?
C16 C17 1.494(8) . ?
C18 C23 1.398(8) . ?
C18 C19 1.403(8) . ?
C19 C20 1.368(9) . ?
C20 C21 1.373(9) . ?
C21 C22 1.363(9) . ?
C22 C23 1.395(8) . ?
C23 C24 1.445(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B N3 0.90 2.21 3.020(7) 150.3 13_556
