#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210313.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_7210313
loop_
_publ_author_name
'Gao, Ting'
'Yang, Yu'
'Sun, Wen-Bin'
'Li, Guang-Ming'
'Hou, Guang-Feng'
'Yan, Peng-Fei'
'Li, Ji-Tong'
'Ding, Dan-Dan'
_publ_section_title
;
 Syntheses, structure and near-infrared (NIR) luminescence of Er2, Yb2,
 ErYb of homodinuclear and heterodinuclear lanthanide(iii) complexes based
 on salen ligand
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6213
_journal_paper_doi               10.1039/c3ce40714d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C42 H42 N4 O8 Yb2'
_chemical_formula_sum            'C42 H42 N4 O8 Yb2'
_chemical_formula_weight         1076.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.002(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0044(6)
_cell_length_b                   17.2845(4)
_cell_length_c                   11.5310(4)
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1397
_cell_measurement_theta_min      3.1599
_cell_volume                     2128.09(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    4.422
_exptl_absorpt_correction_T_max  0.4429
_exptl_absorpt_correction_T_min  0.3927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0300
_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)+(0.0194P)²+1.0277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                2969
_reflns_number_total             3748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40714d.txt
_cod_data_source_block           yy
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.3623(5) 0.2440(3) -0.0106(4) 0.0496(14) Uani 1 1 d .
C2 C 0.2679(6) 0.2781(3) 0.0346(5) 0.0669(17) Uani 1 1 d .
H2 H 0.2483 0.2568 0.1019 0.080 Uiso 1 1 calc R
C3 C 0.2038(7) 0.3420(4) -0.0174(5) 0.083(2) Uani 1 1 d .
H3 H 0.1415 0.3633 0.0147 0.100 Uiso 1 1 calc R
C4 C 0.2310(7) 0.3750(4) -0.1173(6) 0.093(2) Uani 1 1 d .
H4 H 0.1890 0.4193 -0.1513 0.111 Uiso 1 1 calc R
C5 C 0.3202(7) 0.3420(3) -0.1655(5) 0.0744(19) Uani 1 1 d .
H5 H 0.3375 0.3641 -0.2333 0.089 Uiso 1 1 calc R
C6 C 0.3869(6) 0.2757(3) -0.1162(4) 0.0519(14) Uani 1 1 d .
C7 C 0.4754(6) 0.2445(3) -0.1764(4) 0.0541(14) Uani 1 1 d .
H7 H 0.4838 0.2710 -0.2443 0.065 Uiso 1 1 calc R
C8 C 0.6266(6) 0.1652(3) -0.2271(5) 0.0658(17) Uani 1 1 d .
H8A H 0.7110 0.1833 -0.1920 0.079 Uiso 1 1 calc R
H8B H 0.5968 0.1905 -0.3038 0.079 Uiso 1 1 calc R
C9 C 0.6273(6) 0.0783(3) -0.2442(5) 0.0670(17) Uani 1 1 d .
H9A H 0.5450 0.0606 -0.2869 0.080 Uiso 1 1 calc R
H9B H 0.6871 0.0643 -0.2902 0.080 Uiso 1 1 calc R
C10 C 0.7540(6) -0.0043(3) -0.1021(5) 0.0601(15) Uani 1 1 d .
H10 H 0.7955 -0.0140 -0.1619 0.072 Uiso 1 1 calc R
C11 C 0.7984(6) -0.0439(3) 0.0114(5) 0.0540(14) Uani 1 1 d .
C12 C 0.9197(6) -0.0758(3) 0.0387(7) 0.0771(19) Uani 1 1 d .
H12 H 0.9682 -0.0733 -0.0171 0.093 Uiso 1 1 calc R
C13 C 0.9664(7) -0.1105(4) 0.1462(7) 0.092(2) Uani 1 1 d .
H13 H 1.0473 -0.1305 0.1643 0.111 Uiso 1 1 calc R
C14 C 0.8954(8) -0.1161(4) 0.2276(7) 0.097(2) Uani 1 1 d .
H14 H 0.9284 -0.1398 0.3008 0.116 Uiso 1 1 calc R
C15 C 0.7767(6) -0.0873(3) 0.2030(6) 0.0705(17) Uani 1 1 d .
H15 H 0.7299 -0.0916 0.2599 0.085 Uiso 1 1 calc R
C16 C 0.7244(5) -0.0518(3) 0.0949(5) 0.0520(14) Uani 1 1 d .
C17 C 0.6964(10) 0.0938(5) 0.4307(6) 0.148(4) Uani 1 1 d .
H17A H 0.6553 0.1349 0.4623 0.222 Uiso 1 1 calc R
H17B H 0.7798 0.0873 0.4795 0.222 Uiso 1 1 calc R
H17C H 0.6502 0.0466 0.4304 0.222 Uiso 1 1 calc R
C18 C 0.7023(10) 0.1136(4) 0.3030(6) 0.087(2) Uani 1 1 d .
C19 C 0.8099(9) 0.1480(4) 0.2824(7) 0.099(3) Uani 1 1 d .
H19 H 0.8758 0.1577 0.3483 0.118 Uiso 1 1 calc R
C20 C 0.8254(7) 0.1683(3) 0.1724(7) 0.079(2) Uani 1 1 d .
C21 C 0.9418(7) 0.2114(5) 0.1610(7) 0.134(3) Uani 1 1 d .
H21A H 0.9509 0.2070 0.0806 0.201 Uiso 1 1 calc R
H21B H 1.0139 0.1896 0.2152 0.201 Uiso 1 1 calc R
H21C H 0.9343 0.2650 0.1802 0.201 Uiso 1 1 calc R
N1 N 0.5444(4) 0.1844(2) -0.1481(3) 0.0495(11) Uani 1 1 d .
N2 N 0.6624(4) 0.0428(2) -0.1257(4) 0.0518(11) Uani 1 1 d .
O1 O 0.4266(4) 0.18474(17) 0.0440(3) 0.0541(10) Uani 1 1 d .
O2 O 0.6062(3) -0.02742(17) 0.0689(3) 0.0490(9) Uani 1 1 d .
O3 O 0.7471(4) 0.1551(2) 0.0743(4) 0.0709(12) Uani 1 1 d .
O4 O 0.6064(5) 0.0987(2) 0.2229(3) 0.0728(13) Uani 1 1 d .
Yb1 Yb 0.56117(2) 0.099464(11) 0.021673(18) 0.04492(9) 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'
O O 0.0106 0.0060 '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'
Yb Yb -0.3850 5.5486 '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
O1 C1 C2 120.8(5) . .
O1 C1 C6 121.2(5) . .
C2 C1 C6 118.0(5) . .
C3 C2 C1 121.8(5) . .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C2 C3 C4 120.4(6) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 119.2(6) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 122.2(6) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 118.2(5) . .
C5 C6 C7 117.4(5) . .
C1 C6 C7 124.3(5) . .
N1 C7 C6 127.8(5) . .
N1 C7 H7 116.1 . .
C6 C7 H7 116.1 . .
N1 C8 C9 109.2(4) . .
N1 C8 H8A 109.8 . .
C9 C8 H8A 109.8 . .
N1 C8 H8B 109.8 . .
C9 C8 H8B 109.8 . .
H8A C8 H8B 108.3 . .
N2 C9 C8 107.6(4) . .
N2 C9 H9A 110.2 . .
C8 C9 H9A 110.2 . .
N2 C9 H9B 110.2 . .
C8 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
N2 C10 C11 124.8(5) . .
N2 C10 H10 117.6 . .
C11 C10 H10 117.6 . .
C12 C11 C16 118.9(5) . .
C12 C11 C10 118.7(6) . .
C16 C11 C10 122.4(5) . .
C13 C12 C11 120.3(6) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 120.4(7) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C15 120.8(7) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C16 121.2(6) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
O2 C16 C15 120.9(5) . .
O2 C16 C11 120.7(5) . .
C15 C16 C11 118.4(6) . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O4 C18 C19 124.2(7) . .
O4 C18 C17 116.2(9) . .
C19 C18 C17 119.7(8) . .
C20 C19 C18 124.7(7) . .
C20 C19 H19 117.7 . .
C18 C19 H19 117.7 . .
O3 C20 C19 124.9(7) . .
O3 C20 C21 114.7(7) . .
C19 C20 C21 120.4(7) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C7 N1 C8 116.2(4) . .
C7 N1 Yb1 128.5(4) . .
C8 N1 Yb1 115.2(3) . .
C10 N2 C9 119.0(5) . .
C10 N2 Yb1 125.2(4) . .
C9 N2 Yb1 114.8(3) . .
C1 O1 Yb1 141.6(3) . .
C16 O2 Yb1 124.9(3) . 3_655
C16 O2 Yb1 120.1(3) . .
Yb1 O2 Yb1 108.28(14) 3_655 .
C20 O3 Yb1 135.2(5) . .
C18 O4 Yb1 134.2(5) . .
O1 Yb1 O3 106.71(14) . .
O1 Yb1 O4 82.39(13) . .
O3 Yb1 O4 76.12(16) . .
O1 Yb1 O2 85.72(13) . 3_655
O3 Yb1 O2 164.69(14) . 3_655
O4 Yb1 O2 115.18(14) . 3_655
O1 Yb1 O2 138.23(12) . .
O3 Yb1 O2 102.69(13) . .
O4 Yb1 O2 76.56(12) . .
O2 Yb1 O2 71.72(14) 3_655 .
O1 Yb1 N1 76.14(13) . .
O3 Yb1 N1 80.92(14) . .
O4 Yb1 N1 142.38(13) . .
O2 Yb1 N1 93.81(13) 3_655 .
O2 Yb1 N1 138.21(13) . .
O1 Yb1 N2 143.07(13) . .
O3 Yb1 N2 79.54(14) . .
O4 Yb1 N2 133.46(16) . .
O2 Yb1 N2 85.15(13) 3_655 .
O2 Yb1 N2 70.92(13) . .
N1 Yb1 N2 68.88(14) . .
O1 Yb1 Yb1 114.65(9) . 3_655
O3 Yb1 Yb1 136.72(10) . 3_655
O4 Yb1 Yb1 96.71(10) . 3_655
O2 Yb1 Yb1 36.10(8) 3_655 3_655
O2 Yb1 Yb1 35.62(9) . 3_655
N1 Yb1 Yb1 120.22(9) . 3_655
N2 Yb1 Yb1 75.25(9) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.315(6) .
C1 C2 1.401(7) .
C1 C6 1.419(7) .
C2 C3 1.367(7) .
C2 H2 0.9300 .
C3 C4 1.382(8) .
C3 H3 0.9300 .
C4 C5 1.365(8) .
C4 H4 0.9300 .
C5 C6 1.405(7) .
C5 H5 0.9300 .
C6 C7 1.432(7) .
C7 N1 1.280(6) .
C7 H7 0.9300 .
C8 N1 1.469(6) .
C8 C9 1.514(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.462(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.272(6) .
C10 C11 1.454(7) .
C10 H10 0.9300 .
C11 C12 1.408(8) .
C11 C16 1.409(7) .
C12 C13 1.361(8) .
C12 H12 0.9300 .
C13 C14 1.362(9) .
C13 H13 0.9300 .
C14 C15 1.362(9) .
C14 H14 0.9300 .
C15 C16 1.384(7) .
C15 H15 0.9300 .
C16 O2 1.331(6) .
C17 C18 1.528(9) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 O4 1.249(9) .
C18 C19 1.396(10) .
C19 C20 1.366(10) .
C19 H19 0.9300 .
C20 O3 1.266(7) .
C20 C21 1.515(9) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
N1 Yb1 2.419(4) .
N2 Yb1 2.450(4) .
O1 Yb1 2.148(3) .
O2 Yb1 2.259(3) 3_655
O2 Yb1 2.285(3) .
O3 Yb1 2.209(4) .
O4 Yb1 2.253(4) .
Yb1 O2 2.259(3) 3_655
Yb1 Yb1 3.6823(4) 3_655
