#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/36/7053699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7053699
loop_
_publ_author_name
'Song, Limei'
'Wang, Qi'
'Tang, Daihua'
'Liu, Xinhou'
'Zhen, Zhen'
_publ_section_title
;
 Crystal structure and near-infrared luminescence properties of novel
 binuclear erbium and erbium?ytterbium cocrystalline complexes
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              506
_journal_paper_doi               10.1039/b616422f
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C66 H46 Er2 N4 O12'
_chemical_formula_sum            'C66 H46 Er2 N4 O12'
_chemical_formula_weight         1421.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.252(2)
_cell_angle_beta                 93.448(2)
_cell_angle_gamma                113.481(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7122(9)
_cell_length_b                   11.9131(10)
_cell_length_c                   12.4072(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1376.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker SMART APEX-CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13274
_diffrn_reflns_theta_full        33.51
_diffrn_reflns_theta_max         33.51
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.752
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         9706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.004
_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+0.0779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                8890
_reflns_number_total             9706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616422fsup1.cif
_cod_data_source_block           Er2(Ba)6(Phen)2
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.9100(3) 1.0499(2) 0.6269(2) 0.0446(5) Uani 1 1 d .
H1 H 0.9852 1.0300 0.6330 0.054 Uiso 1 1 calc R
C2 C 0.9016(3) 1.1153(3) 0.5499(2) 0.0532(6) Uani 1 1 d .
H2 H 0.9677 1.1356 0.5043 0.064 Uiso 1 1 calc R
C3 C 0.7945(3) 1.1483(3) 0.5435(2) 0.0553(6) Uani 1 1 d .
H3 H 0.7888 1.1951 0.4956 0.066 Uiso 1 1 calc R
C4 C 0.6921(3) 1.1115(2) 0.6097(2) 0.0470(5) Uani 1 1 d .
C5 C 0.7071(2) 1.0425(2) 0.68124(18) 0.0371(4) Uani 1 1 d .
C6 C 0.6010(2) 0.9957(2) 0.74519(18) 0.0376(4) Uani 1 1 d .
C7 C 0.4843(3) 1.0218(2) 0.7354(2) 0.0452(5) Uani 1 1 d .
C8 C 0.4768(3) 1.0982(3) 0.6662(3) 0.0587(7) Uani 1 1 d .
H8 H 0.4019 1.1189 0.6627 0.070 Uiso 1 1 calc R
C9 C 0.5755(3) 1.1409(3) 0.6058(3) 0.0586(7) Uani 1 1 d .
H9 H 0.5677 1.1902 0.5610 0.070 Uiso 1 1 calc R
C10 C 0.3818(3) 0.9713(3) 0.7956(2) 0.0527(6) Uani 1 1 d .
H10 H 0.3021 0.9846 0.7902 0.063 Uiso 1 1 calc R
C11 C 0.3986(3) 0.9025(3) 0.8623(2) 0.0525(6) Uani 1 1 d .
H11 H 0.3313 0.8689 0.9036 0.063 Uiso 1 1 calc R
C12 C 0.5187(2) 0.8834(2) 0.8674(2) 0.0461(5) Uani 1 1 d .
H12 H 0.5293 0.8363 0.9134 0.055 Uiso 1 1 calc R
C13 C 0.9407(2) 1.19402(18) 1.03146(18) 0.0343(4) Uani 1 1 d .
C14 C 0.9660(2) 1.32947(18) 1.08719(17) 0.0342(4) Uani 1 1 d .
C15 C 1.0883(3) 1.4149(2) 1.1622(2) 0.0453(5) Uani 1 1 d .
H15 H 1.1536 1.3865 1.1805 0.054 Uiso 1 1 calc R
C16 C 1.1140(3) 1.5431(2) 1.2102(2) 0.0602(7) Uani 1 1 d .
H16 H 1.1967 1.6008 1.2601 0.072 Uiso 1 1 calc R
C17 C 1.0159(4) 1.5846(2) 1.1837(2) 0.0605(7) Uani 1 1 d .
H17 H 1.0328 1.6703 1.2160 0.073 Uiso 1 1 calc R
C18 C 0.8946(3) 1.5003(2) 1.1103(2) 0.0548(6) Uani 1 1 d .
H18 H 0.8286 1.5285 1.0936 0.066 Uiso 1 1 calc R
C19 C 0.8693(3) 1.3725(2) 1.0604(2) 0.0433(5) Uani 1 1 d .
H19 H 0.7874 1.3159 1.0091 0.052 Uiso 1 1 calc R
C20 C 0.8125(2) 0.7255(2) 0.66696(18) 0.0377(4) Uani 1 1 d .
C21 C 0.7808(3) 0.6051(2) 0.57160(17) 0.0403(5) Uani 1 1 d .
C22 C 0.8816(4) 0.5954(3) 0.5099(2) 0.0561(6) Uani 1 1 d .
H22 H 0.9701 0.6627 0.5292 0.067 Uiso 1 1 calc R
C23 C 0.8509(5) 0.4854(4) 0.4194(3) 0.0767(11) Uani 1 1 d .
H23 H 0.9186 0.4785 0.3782 0.092 Uiso 1 1 calc R
C24 C 0.7188(5) 0.3861(3) 0.3911(3) 0.0833(13) Uani 1 1 d .
H24 H 0.6975 0.3129 0.3295 0.100 Uiso 1 1 calc R
C25 C 0.6201(4) 0.3942(3) 0.4520(3) 0.0739(10) Uani 1 1 d .
H25 H 0.5318 0.3266 0.4326 0.089 Uiso 1 1 calc R
C26 C 0.6509(3) 0.5037(2) 0.5436(2) 0.0526(6) Uani 1 1 d .
H26 H 0.5835 0.5086 0.5860 0.063 Uiso 1 1 calc R
C27 C 0.7358(3) 0.7184(2) 1.2166(2) 0.0498(6) Uani 1 1 d .
H27 H 0.8278 0.7606 1.2538 0.060 Uiso 1 1 calc R
C28 C 0.6415(3) 0.6234(3) 1.2524(3) 0.0615(7) Uani 1 1 d .
H28 H 0.6706 0.6008 1.3122 0.074 Uiso 1 1 calc R
C29 C 0.5049(3) 0.5623(3) 1.2000(3) 0.0643(8) Uani 1 1 d .
H29 H 0.4413 0.4979 1.2237 0.077 Uiso 1 1 calc R
C30 C 0.4633(3) 0.5966(4) 1.1129(3) 0.0775(11) Uani 1 1 d .
H30 H 0.3704 0.5569 1.0784 0.093 Uiso 1 1 calc R
C31 C 0.5577(3) 0.6897(3) 1.0753(3) 0.0606(8) Uani 1 1 d .
H31 H 0.5280 0.7111 1.0148 0.073 Uiso 1 1 calc R
C32 C 0.6959(2) 0.75160(19) 1.12675(19) 0.0368(4) Uani 1 1 d .
C33 C 0.7993(2) 0.85313(18) 1.08625(18) 0.0339(4) Uani 1 1 d .
Er Er 0.862207(8) 0.935675(7) 0.852890(6) 0.03015(3) Uani 1 1 d .
N1 N 0.8172(2) 1.01491(17) 0.69115(15) 0.0378(4) Uani 1 1 d .
N2 N 0.61749(18) 0.92755(17) 0.81178(15) 0.0366(3) Uani 1 1 d .
O1 O 0.72404(17) 0.72659(15) 0.73009(14) 0.0429(3) Uani 1 1 d .
O2 O 0.92441(19) 0.82188(15) 0.68352(15) 0.0465(4) Uani 1 1 d .
O3 O 0.75969(16) 0.86916(15) 0.99643(13) 0.0390(3) Uani 1 1 d .
O4 O 0.85210(17) 1.13029(14) 0.94195(15) 0.0440(4) Uani 1 1 d .
O5 O 1.08142(16) 1.08448(14) 0.85431(13) 0.0401(3) Uani 1 1 d .
O6 O 0.99058(18) 0.85381(16) 0.92587(15) 0.0449(4) 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'
O O 0.0106 0.0060 '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
N1 C1 C2 123.6(3) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 118.4(3) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 119.8(2) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 117.5(2) . .
C5 C4 C9 119.7(3) . .
C3 C4 C9 122.8(3) . .
N1 C5 C4 122.4(2) . .
N1 C5 C6 117.9(2) . .
C4 C5 C6 119.7(2) . .
N2 C6 C7 122.8(2) . .
N2 C6 C5 118.2(2) . .
C7 C6 C5 119.1(2) . .
C10 C7 C6 117.4(2) . .
C10 C7 C8 123.3(2) . .
C6 C7 C8 119.3(3) . .
C9 C8 C7 121.4(3) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C4 120.7(3) . .
C8 C9 H9 119.7 . .
C4 C9 H9 119.7 . .
C11 C10 C7 119.7(2) . .
C11 C10 H10 120.2 . .
C7 C10 H10 120.2 . .
C10 C11 C12 118.6(2) . .
C10 C11 H11 120.7 . .
C12 C11 H11 120.7 . .
N2 C12 C11 124.2(2) . .
N2 C12 H12 117.9 . .
C11 C12 H12 117.9 . .
O4 C13 O6 121.63(19) . 2_777
O4 C13 C14 118.69(19) . .
O6 C13 C14 119.7(2) 2_777 .
C15 C14 C19 119.6(2) . .
C15 C14 C13 120.4(2) . .
C19 C14 C13 119.93(19) . .
C14 C15 C16 120.1(2) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 119.7(3) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C18 C17 C16 120.3(2) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.3(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C14 C19 C18 120.0(2) . .
C14 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
O2 C20 O1 121.14(19) . .
O2 C20 C21 120.1(2) . .
O1 C20 C21 118.8(2) . .
O2 C20 Er 63.31(11) . .
O1 C20 Er 57.89(11) . .
C21 C20 Er 175.59(16) . .
C26 C21 C22 119.4(2) . .
C26 C21 C20 120.4(2) . .
C22 C21 C20 120.1(2) . .
C21 C22 C23 120.1(3) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 119.5(3) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C25 C24 C23 120.7(3) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 120.0(3) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C21 C26 C25 120.2(3) . .
C21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C32 C27 C28 121.0(2) . .
C32 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C29 C28 C27 120.2(3) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C30 C29 C28 119.4(3) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C29 C30 C31 120.7(3) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C30 C31 C32 120.6(3) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C27 C32 C31 118.1(2) . .
C27 C32 C33 121.0(2) . .
C31 C32 C33 120.9(2) . .
O5 C33 O3 125.23(19) 2_777 .
O5 C33 C32 116.90(19) 2_777 .
O3 C33 C32 117.87(19) . .
O6 Er O3 73.81(6) . .
O6 Er O5 79.88(6) . .
O3 Er O5 131.47(6) . .
O6 Er O4 125.82(6) . .
O3 Er O4 85.11(6) . .
O5 Er O4 78.23(6) . .
O6 Er O1 87.68(6) . .
O3 Er O1 87.50(6) . .
O5 Er O1 131.73(6) . .
O4 Er O1 141.47(6) . .
O6 Er O2 76.87(6) . .
O3 Er O2 131.98(6) . .
O5 Er O2 77.78(6) . .
O4 Er O2 142.72(6) . .
O1 Er O2 53.96(6) . .
O6 Er N1 145.00(6) . .
O3 Er N1 140.28(6) . .
O5 Er N1 78.34(6) . .
O4 Er N1 75.53(6) . .
O1 Er N1 86.73(6) . .
O2 Er N1 71.97(6) . .
O6 Er N2 146.38(6) . .
O3 Er N2 76.81(6) . .
O5 Er N2 132.92(6) . .
O4 Er N2 66.51(6) . .
O1 Er N2 74.98(6) . .
O2 Er N2 112.76(6) . .
N1 Er N2 63.73(6) . .
O6 Er C20 80.62(7) . .
O3 Er C20 110.33(6) . .
O5 Er C20 104.52(6) . .
O4 Er C20 153.02(6) . .
O1 Er C20 27.21(6) . .
O2 Er C20 26.76(6) . .
N1 Er C20 78.75(6) . .
N2 Er C20 94.77(6) . .
C1 N1 C5 118.1(2) . .
C1 N1 Er 121.36(16) . .
C5 N1 Er 119.64(15) . .
C12 N2 C6 117.4(2) . .
C12 N2 Er 124.13(16) . .
C6 N2 Er 117.12(14) . .
C20 O1 Er 94.90(13) . .
C20 O2 Er 89.93(13) . .
C33 O3 Er 135.78(14) . .
C13 O4 Er 111.79(13) . .
C33 O5 Er 142.09(14) 2_777 .
C13 O6 Er 178.00(15) 2_777 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.318(3) .
C1 C2 1.402(4) .
C1 H1 0.9300 .
C2 C3 1.356(4) .
C2 H2 0.9300 .
C3 C4 1.409(4) .
C3 H3 0.9300 .
C4 C5 1.401(3) .
C4 C9 1.427(4) .
C5 N1 1.351(3) .
C5 C6 1.438(3) .
C6 N2 1.351(3) .
C6 C7 1.408(3) .
C7 C10 1.391(4) .
C7 C8 1.427(4) .
C8 C9 1.343(5) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.358(4) .
C10 H10 0.9300 .
C11 C12 1.394(4) .
C11 H11 0.9300 .
C12 N2 1.307(3) .
C12 H12 0.9300 .
C13 O4 1.251(3) .
C13 O6 1.262(3) 2_777
C13 C14 1.483(3) .
C14 C15 1.383(3) .
C14 C19 1.385(3) .
C15 C16 1.389(3) .
C15 H15 0.9300 .
C16 C17 1.383(5) .
C16 H16 0.9300 .
C17 C18 1.365(4) .
C17 H17 0.9300 .
C18 C19 1.389(3) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 O2 1.243(3) .
C20 O1 1.267(3) .
C20 C21 1.498(3) .
C20 Er 2.761(2) .
C21 C26 1.378(4) .
C21 C22 1.385(4) .
C22 C23 1.387(4) .
C22 H22 0.9300 .
C23 C24 1.383(6) .
C23 H23 0.9300 .
C24 C25 1.356(6) .
C24 H24 0.9300 .
C25 C26 1.390(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C32 1.375(3) .
C27 C28 1.381(4) .
C27 H27 0.9300 .
C28 C29 1.371(4) .
C28 H28 0.9300 .
C29 C30 1.362(5) .
C29 H29 0.9300 .
C30 C31 1.380(4) .
C30 H30 0.9300 .
C31 C32 1.383(3) .
C31 H31 0.9300 .
C32 C33 1.504(3) .
C33 O5 1.253(3) 2_777
C33 O3 1.256(3) .
Er O6 2.2463(16) .
Er O3 2.3000(15) .
Er O5 2.3062(15) .
Er O4 2.3397(15) .
Er O1 2.3475(15) .
Er O2 2.4673(17) .
Er N1 2.5286(19) .
Er N2 2.5986(19) .
O5 C33 1.253(3) 2_777
O6 C13 1.262(3) 2_777
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139176548
