#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305853.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_4305853
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            'C48 H58 Er2 N8'
_chemical_formula_weight         1081.54
_chemical_name_systematic
; 
 ? 
;
_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                 108.508(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.743(5)
_cell_length_b                   18.357(5)
_cell_length_c                   16.754(5)
_cell_measurement_reflns_used    952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.349
_cell_measurement_theta_min      2.564
_cell_volume                     4591(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11307
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        7.59
_exptl_absorpt_coefficient_mu    3.672
_exptl_absorpt_correction_T_max  0.8377
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0357P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                3539
_reflns_number_total             5007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800782r-file001_3.cif
_cod_data_source_block           f61127a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4592(2)
_cod_database_code               4305853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.789144(16) 0.341660(14) 0.205120(14) 0.04011(9) Uani 1 1 d . . .
N1 N 1.0948(3) 0.2695(3) 0.3242(3) 0.0462(12) Uani 1 1 d . . .
N2 N 0.8787(3) 0.3058(2) 0.3481(3) 0.0398(10) Uani 1 1 d . . .
N3 N 0.7659(3) 0.3862(3) 0.3303(3) 0.0503(12) Uani 1 1 d . . .
N4 N 0.8485(3) 0.3532(3) 0.4693(3) 0.0587(15) Uani 1 1 d . . .
H4B H 0.8054 0.3658 0.4875 0.070 Uiso 1 1 calc R . .
C1 C 0.7519(6) 0.4460(4) 0.0897(4) 0.076(2) Uani 1 1 d . . .
H1A H 0.6955 0.4508 0.0435 0.091 Uiso 1 1 calc R . .
C2 C 0.8290(5) 0.4122(4) 0.0838(4) 0.0630(19) Uani 1 1 d . . .
H2A H 0.8359 0.3901 0.0329 0.076 Uiso 1 1 calc R . .
C3 C 0.8981(5) 0.4291(4) 0.1564(4) 0.0636(18) Uani 1 1 d . . .
H3A H 0.9618 0.4200 0.1655 0.076 Uiso 1 1 calc R . .
C4 C 0.8642(5) 0.4718(3) 0.2073(4) 0.0681(19) Uani 1 1 d . . .
H4A H 0.8999 0.4980 0.2578 0.082 Uiso 1 1 calc R . .
C5 C 0.7733(6) 0.4826(4) 0.1652(5) 0.076(2) Uani 1 1 d . . .
H5A H 0.7345 0.5175 0.1814 0.092 Uiso 1 1 calc R . .
C6 C 0.6202(5) 0.3086(5) 0.1310(6) 0.087(3) Uani 1 1 d . . .
H6A H 0.5705 0.3434 0.1135 0.104 Uiso 1 1 calc R . .
C7 C 0.6634(6) 0.2784(6) 0.0795(5) 0.087(3) Uani 1 1 d . . .
H7A H 0.6508 0.2898 0.0197 0.104 Uiso 1 1 calc R . .
C8 C 0.7149(5) 0.2226(5) 0.1203(6) 0.085(3) Uani 1 1 d . . .
H8A H 0.7453 0.1871 0.0951 0.102 Uiso 1 1 calc R . .
C9 C 0.7026(6) 0.2159(4) 0.1977(5) 0.083(2) Uani 1 1 d . . .
H9A H 0.7231 0.1749 0.2366 0.100 Uiso 1 1 calc R . .
C10 C 0.6442(6) 0.2681(5) 0.2042(5) 0.084(3) Uani 1 1 d . . .
H10A H 0.6151 0.2704 0.2479 0.101 Uiso 1 1 calc R . .
C11 C 0.8297(4) 0.3489(3) 0.3836(3) 0.0448(13) Uani 1 1 d . . .
C12 C 0.7142(5) 0.4399(4) 0.3606(4) 0.073(2) Uani 1 1 d . . .
H12A H 0.7110 0.4232 0.4151 0.088 Uiso 1 1 calc R . .
C13 C 0.6189(5) 0.4445(5) 0.2997(5) 0.121(4) Uani 1 1 d . . .
H13A H 0.5917 0.3971 0.2935 0.181 Uiso 1 1 calc R . .
H13B H 0.6204 0.4613 0.2459 0.181 Uiso 1 1 calc R . .
H13C H 0.5846 0.4778 0.3213 0.181 Uiso 1 1 calc R . .
C14 C 0.7553(7) 0.5126(5) 0.3725(5) 0.112(3) Uani 1 1 d . . .
H14A H 0.8149 0.5095 0.4115 0.167 Uiso 1 1 calc R . .
H14B H 0.7202 0.5450 0.3943 0.167 Uiso 1 1 calc R . .
H14C H 0.7576 0.5307 0.3195 0.167 Uiso 1 1 calc R . .
C15 C 0.9350(4) 0.3383(4) 0.5321(3) 0.0524(15) Uani 1 1 d . . .
H15A H 0.9620 0.2960 0.5138 0.063 Uiso 1 1 calc R . .
C16 C 0.9966(5) 0.4013(5) 0.5423(6) 0.101(3) Uani 1 1 d . . .
H16A H 1.0059 0.4117 0.4895 0.152 Uiso 1 1 calc R . .
H16B H 1.0530 0.3900 0.5837 0.152 Uiso 1 1 calc R . .
H16C H 0.9708 0.4432 0.5602 0.152 Uiso 1 1 calc R . .
C17 C 0.9183(5) 0.3197(5) 0.6141(4) 0.095(3) Uani 1 1 d . . .
H17A H 0.8784 0.2788 0.6055 0.143 Uiso 1 1 calc R . .
H17B H 0.8918 0.3609 0.6326 0.143 Uiso 1 1 calc R . .
H17C H 0.9741 0.3078 0.6561 0.143 Uiso 1 1 calc R . .
C18 C 0.8997(4) 0.2357(3) 0.3768(3) 0.0402(13) Uani 1 1 d . . .
C19 C 0.8464(4) 0.1935(4) 0.4126(4) 0.0576(16) Uani 1 1 d . . .
H19A H 0.7966 0.2144 0.4221 0.069 Uiso 1 1 calc R . .
C20 C 0.8669(6) 0.1219(4) 0.4336(4) 0.071(2) Uani 1 1 d . . .
H20A H 0.8302 0.0953 0.4567 0.085 Uiso 1 1 calc R . .
C21 C 0.9393(5) 0.0884(4) 0.4218(4) 0.071(2) Uani 1 1 d . . .
H21A H 0.9512 0.0396 0.4354 0.086 Uiso 1 1 calc R . .
C22 C 0.9938(4) 0.1282(3) 0.3895(4) 0.0542(16) Uani 1 1 d . . .
H22A H 1.0436 0.1063 0.3813 0.065 Uiso 1 1 calc R . .
C23 C 0.9760(4) 0.2015(3) 0.3685(3) 0.0381(12) Uani 1 1 d . . .
C24 C 1.0400(4) 0.2414(3) 0.3434(3) 0.0374(12) 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'
N N 0.0061 0.0033 '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'
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
N3 Er1 N1 134.41(15) . 2_755 ?
N3 Er1 N2 55.54(15) . . ?
N1 Er1 N2 79.34(14) 2_755 . ?
N3 Er1 C6 94.6(3) . . ?
N1 Er1 C6 119.5(2) 2_755 . ?
N2 Er1 C6 125.6(3) . . ?
N3 Er1 C10 78.9(2) . . ?
N1 Er1 C10 115.0(2) 2_755 . ?
N2 Er1 C10 95.5(2) . . ?
C6 Er1 C10 30.4(2) . . ?
N3 Er1 C2 130.4(2) . . ?
N1 Er1 C2 74.61(19) 2_755 . ?
N2 Er1 C2 132.7(2) . . ?
C6 Er1 C2 101.6(3) . . ?
C10 Er1 C2 131.2(3) . . ?
N3 Er1 C1 109.5(2) . . ?
N1 Er1 C1 104.6(2) 2_755 . ?
N2 Er1 C1 146.3(2) . . ?
C6 Er1 C1 82.3(3) . . ?
C10 Er1 C1 112.0(3) . . ?
C2 Er1 C1 30.5(2) . . ?
N3 Er1 C7 124.3(2) . . ?
N1 Er1 C7 91.2(3) 2_755 . ?
N2 Er1 C7 135.2(2) . . ?
C6 Er1 C7 30.2(2) . . ?
C10 Er1 C7 49.3(2) . . ?
C2 Er1 C7 84.5(2) . . ?
C1 Er1 C7 78.5(3) . . ?
N3 Er1 C3 110.9(2) . . ?
N1 Er1 C3 70.6(2) 2_755 . ?
N2 Er1 C3 103.59(19) . . ?
C6 Er1 C3 130.5(3) . . ?
C10 Er1 C3 160.9(3) . . ?
C2 Er1 C3 30.26(19) . . ?
C1 Er1 C3 49.8(2) . . ?
C7 Er1 C3 114.3(2) . . ?
N3 Er1 C4 82.6(2) . . ?
N1 Er1 C4 97.7(2) 2_755 . ?
N2 Er1 C4 96.45(18) . . ?
C6 Er1 C4 126.4(3) . . ?
C10 Er1 C4 146.7(3) . . ?
C2 Er1 C4 50.2(2) . . ?
C1 Er1 C4 49.9(2) . . ?
C7 Er1 C4 128.3(3) . . ?
C3 Er1 C4 30.2(2) . . ?
N3 Er1 C9 96.8(3) . . ?
N1 Er1 C9 85.7(3) 2_755 . ?
N2 Er1 C9 86.6(2) . . ?
C6 Er1 C9 49.5(3) . . ?
C10 Er1 C9 29.6(2) . . ?
C2 Er1 C9 129.1(2) . . ?
C1 Er1 C9 126.9(2) . . ?
C7 Er1 C9 48.9(3) . . ?
C3 Er1 C9 151.6(3) . . ?
C4 Er1 C9 175.9(3) . . ?
N3 Er1 C5 81.9(2) . . ?
N1 Er1 C5 119.7(2) 2_755 . ?
N2 Er1 C5 119.0(2) . . ?
C6 Er1 C5 96.1(3) . . ?
C10 Er1 C5 118.8(3) . . ?
C2 Er1 C5 50.1(2) . . ?
C1 Er1 C5 30.0(2) . . ?
C7 Er1 C5 103.8(3) . . ?
C3 Er1 C5 49.8(2) . . ?
C4 Er1 C5 30.4(2) . . ?
C9 Er1 C5 145.5(3) . . ?
C24 N1 Er1 172.9(4) . 2_755 ?
C11 N2 C18 119.7(4) . . ?
C11 N2 Er1 92.4(3) . . ?
C18 N2 Er1 126.3(3) . . ?
C11 N3 C12 120.4(5) . . ?
C11 N3 Er1 97.0(3) . . ?
C12 N3 Er1 142.3(4) . . ?
C11 N4 C15 125.9(5) . . ?
C5 C1 C2 108.6(7) . . ?
C5 C1 Er1 75.5(4) . . ?
C2 C1 Er1 74.6(4) . . ?
C3 C2 C1 107.2(6) . . ?
C3 C2 Er1 75.3(3) . . ?
C1 C2 Er1 74.9(4) . . ?
C4 C3 C2 108.7(7) . . ?
C4 C3 Er1 75.0(4) . . ?
C2 C3 Er1 74.4(4) . . ?
C3 C4 C5 107.7(6) . . ?
C3 C4 Er1 74.9(4) . . ?
C5 C4 Er1 75.0(4) . . ?
C1 C5 C4 107.9(7) . . ?
C1 C5 Er1 74.5(4) . . ?
C4 C5 Er1 74.7(4) . . ?
C7 C6 C10 106.9(8) . . ?
C7 C6 Er1 76.2(4) . . ?
C10 C6 Er1 75.7(4) . . ?
C8 C7 C6 109.0(8) . . ?
C8 C7 Er1 75.8(4) . . ?
C6 C7 Er1 73.7(4) . . ?
C7 C8 C9 107.7(8) . . ?
C7 C8 Er1 74.9(5) . . ?
C9 C8 Er1 74.9(4) . . ?
C10 C9 C8 108.3(8) . . ?
C10 C9 Er1 74.5(4) . . ?
C8 C9 Er1 75.1(5) . . ?
C9 C10 C6 108.1(8) . . ?
C9 C10 Er1 75.9(4) . . ?
C6 C10 Er1 73.9(4) . . ?
N3 C11 N2 115.1(5) . . ?
N3 C11 N4 123.3(5) . . ?
N2 C11 N4 121.7(5) . . ?
N3 C11 Er1 56.0(3) . . ?
N2 C11 Er1 59.1(3) . . ?
N4 C11 Er1 179.2(5) . . ?
N3 C12 C14 112.9(7) . . ?
N3 C12 C13 109.9(6) . . ?
C14 C12 C13 109.8(7) . . ?
N4 C15 C16 111.3(6) . . ?
N4 C15 C17 107.8(5) . . ?
C16 C15 C17 111.5(6) . . ?
N2 C18 C23 120.2(5) . . ?
N2 C18 C19 123.5(5) . . ?
C23 C18 C19 116.2(5) . . ?
C20 C19 C18 120.7(7) . . ?
C21 C20 C19 122.3(7) . . ?
C22 C21 C20 118.4(6) . . ?
C21 C22 C23 121.0(6) . . ?
C22 C23 C18 121.1(5) . . ?
C22 C23 C24 118.0(5) . . ?
C18 C23 C24 120.8(5) . . ?
N1 C24 C23 175.5(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 N3 2.385(5) . ?
Er1 N1 2.431(5) 2_755 ?
Er1 N2 2.452(4) . ?
Er1 C6 2.625(7) . ?
Er1 C10 2.648(7) . ?
Er1 C2 2.648(6) . ?
Er1 C1 2.652(6) . ?
Er1 C7 2.656(7) . ?
Er1 C3 2.660(6) . ?
Er1 C4 2.661(6) . ?
Er1 C9 2.664(7) . ?
Er1 C5 2.665(7) . ?
N1 C24 1.135(6) . ?
N1 Er1 2.431(5) 2_755 ?
N2 C11 1.366(7) . ?
N2 C18 1.378(7) . ?
N3 C11 1.306(7) . ?
N3 C12 1.468(7) . ?
N4 C11 1.372(7) . ?
N4 C15 1.459(7) . ?
C1 C5 1.378(9) . ?
C1 C2 1.394(9) . ?
C2 C3 1.385(9) . ?
C3 C4 1.384(9) . ?
C4 C5 1.394(10) . ?
C6 C7 1.374(11) . ?
C6 C10 1.381(11) . ?
C7 C8 1.350(11) . ?
C8 C9 1.377(11) . ?
C9 C10 1.356(11) . ?
C12 C14 1.468(11) . ?
C12 C13 1.526(9) . ?
C15 C16 1.485(10) . ?
C15 C17 1.517(8) . ?
C18 C23 1.400(7) . ?
C18 C19 1.409(7) . ?
C19 C20 1.372(9) . ?
C20 C21 1.364(10) . ?
C21 C22 1.362(9) . ?
C22 C23 1.395(8) . ?
C23 C24 1.413(8) . ?
