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#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019947.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_7019947
loop_
_publ_author_name
'Wang, Xin'
'Yang, Yu-Lin'
'Wang, Ping'
'Li, Liang'
'Fan, Rui-Qing'
'Cao, Wen-Wu'
'Yang, Bin'
'Wang, Hui'
'Liu, Jing-Yao'
_publ_section_title
;
 High efficiency co-sensitized solar cell based on luminescent lanthanide
 complexes with pyridine-2,6-dicarboxylic acid ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10619
_journal_page_last               10625
_journal_paper_doi               10.1039/c2dt30430a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C29 H36 Dy N3 O16'
_chemical_formula_weight         845.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.947(3)
_cell_length_b                   10.654(2)
_cell_length_c                   18.659(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3368.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31096
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.7702
_exptl_absorpt_correction_T_min  0.6567
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+13.6043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2985
_reflns_number_total             3839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30430a.txt
_cod_data_source_block           r
_cod_original_cell_volume        3368.9(12)
_cod_database_code               7019947
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Dy1 Dy 0.0013(6) 0.86978(3) 0.2568(2) 0.0227(5) Uani 0.50 1 d P
O1 O 0.0907(2) 0.5621(3) 0.1064(2) 0.0616(10) Uani 1 1 d .
H1 H 0.0522 0.5584 0.0798 0.092 Uiso 0.50 1 calc PR
O2 O 0.01675(18) 0.7060(3) 0.1620(2) 0.0480(8) Uani 1 1 d .
O3 O 0.2050(2) 0.9152(4) 0.4029(2) 0.0625(10) Uani 1 1 d .
O4 O 0.09166(18) 0.9347(3) 0.34356(17) 0.0414(7) Uani 1 1 d .
O5 O 0.08505(17) 0.9689(3) 0.16314(16) 0.0377(7) Uani 1 1 d .
O6 O 0.1175(2) 1.1333(3) 0.0961(2) 0.0583(10) Uani 1 1 d .
H6 H 0.1106 1.2095 0.0972 0.087 Uiso 0.50 1 calc PR
O7 O 0.0921(6) 0.8663(8) -0.0083(4) 0.171(4) Uani 1 1 d .
H7 H 0.0737 0.8306 0.0269 0.257 Uiso 1 1 calc R
O8 O 0.0670(3) 1.3295(5) -0.0167(3) 0.1075(19) Uani 1 1 d .
H8 H 0.0320 1.2973 0.0075 0.161 Uiso 1 1 calc R
C1 C 0.1577(3) 0.8846(5) 0.3551(3) 0.0424(10) Uani 1 1 d .
C2 C 0.1807(2) 0.7793(4) 0.3057(2) 0.0385(10) Uani 1 1 d .
C3 C 0.2515(3) 0.7151(6) 0.3106(3) 0.0525(13) Uani 1 1 d .
H3A H 0.2881 0.7357 0.3458 0.063 Uiso 1 1 calc R
C4 C 0.2668(4) 0.6208(6) 0.2628(3) 0.0628(18) Uani 1 1 d .
H4A H 0.3140 0.5764 0.2653 0.075 Uiso 1 1 calc R
C5 C 0.2115(3) 0.5919(5) 0.2106(3) 0.0550(14) Uani 1 1 d .
H5A H 0.2207 0.5279 0.1778 0.066 Uiso 1 1 calc R
C6 C 0.1417(3) 0.6610(4) 0.2085(3) 0.0386(10) Uani 1 1 d .
C7 C 0.0784(3) 0.6399(4) 0.1540(3) 0.0424(11) Uani 1 1 d .
C8 C 0.0000 1.3587(6) 0.2500 0.080(4) Uani 1 2 d S
H8 H 0.0000 1.4460 0.2500 0.096 Uiso 1 2 calc SR
C9 C 0.0414(4) 1.2963(4) 0.1979(3) 0.0531(13) Uani 1 1 d .
H9A H 0.0691 1.3395 0.1627 0.064 Uiso 1 1 calc R
C10 C 0.0402(2) 1.1672(4) 0.1998(2) 0.0324(8) Uani 1 1 d .
C11 C 0.0841(3) 1.0838(4) 0.1484(2) 0.0366(9) Uani 1 1 d .
C12 C 0.2280(5) 0.8573(8) 0.0405(4) 0.104(3) Uani 1 1 d .
H12A H 0.2726 0.9093 0.0515 0.157 Uiso 1 1 calc R
H12B H 0.2428 0.7958 0.0054 0.157 Uiso 1 1 calc R
H12C H 0.2104 0.8157 0.0833 0.157 Uiso 1 1 calc R
C13 C 0.1649(3) 0.9344(5) 0.0125(2) 0.0469(12) Uani 1 1 d .
H13A H 0.1845 0.9790 -0.0292 0.056 Uiso 1 1 calc R
H13B H 0.1512 0.9966 0.0483 0.056 Uiso 1 1 calc R
C14 C 0.1089(5) 1.5393(9) -0.0842(5) 0.114(3) Uani 1 1 d D
H14A H 0.0914 1.6229 -0.0950 0.171 Uiso 1 1 calc R
H14B H 0.1169 1.4939 -0.1281 0.171 Uiso 1 1 calc R
H14C H 0.1576 1.5431 -0.0581 0.171 Uiso 1 1 calc R
C15 C 0.0429(5) 1.4686(8) -0.0364(5) 0.098(3) Uani 1 1 d D
H15A H 0.0345 1.5157 0.0075 0.118 Uiso 1 1 calc R
H15B H -0.0066 1.4673 -0.0626 0.118 Uiso 1 1 calc R
N1 N 0.1275(2) 0.7527(3) 0.2555(2) 0.0356(8) Uani 1 1 d .
N2 N 0.0000 1.1036(4) 0.2500 0.0317(10) Uani 1 2 d S
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'
Dy Dy -0.1892 4.4098 '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
Dy1 Dy1 O2 128.2(14) 3 3
Dy1 Dy1 O4 143(4) 3 .
O2 Dy1 O4 81.8(2) 3 .
Dy1 Dy1 O5 122(4) 3 3
O2 Dy1 O5 80.8(2) 3 3
O4 Dy1 O5 80.43(16) . 3
Dy1 Dy1 N1 98(4) 3 .
O2 Dy1 N1 75.06(18) 3 .
O4 Dy1 N1 65.7(3) . .
O5 Dy1 N1 140.6(3) 3 .
Dy1 Dy1 O5 53(4) 3 .
O2 Dy1 O5 148.1(4) 3 .
O4 Dy1 O5 89.2(3) . .
O5 Dy1 O5 127.84(14) 3 .
N1 Dy1 O5 73.4(3) . .
Dy1 Dy1 N2 87.05(10) 3 .
O2 Dy1 N2 141.2(2) 3 .
O4 Dy1 N2 75.22(14) . .
O5 Dy1 N2 64.97(12) 3 .
N1 Dy1 N2 120.7(4) . .
O5 Dy1 N2 62.96(12) . .
Dy1 Dy1 O2 47.1(13) 3 .
O2 Dy1 O2 87.21(19) 3 .
O4 Dy1 O2 129.0(4) . .
O5 Dy1 O2 146.3(4) 3 .
N1 Dy1 O2 63.31(18) . .
O5 Dy1 O2 74.9(2) . .
N2 Dy1 O2 131.5(2) . .
Dy1 Dy1 N1 76(4) 3 3
O2 Dy1 N1 64.9(2) 3 3
O4 Dy1 N1 141.0(3) . 3
O5 Dy1 N1 75.0(3) 3 3
N1 Dy1 N1 119.80(16) . 3
O5 Dy1 N1 129.8(2) . 3
N2 Dy1 N1 118.8(3) . 3
O2 Dy1 N1 71.41(17) . 3
Dy1 Dy1 O4 34(4) 3 3
O2 Dy1 O4 127.0(4) 3 3
O4 Dy1 O4 146.81(15) . 3
O5 Dy1 O4 87.7(3) 3 3
N1 Dy1 O4 131.7(2) . 3
O5 Dy1 O4 73.79(15) . 3
N2 Dy1 O4 71.68(13) . 3
O2 Dy1 O4 74.56(17) . 3
N1 Dy1 O4 62.1(2) 3 3
C7 O1 H1 109.5 . .
C7 O2 Dy1 126.9(4) . 3
C7 O2 Dy1 123.9(4) . .
Dy1 O2 Dy1 4.6(2) 3 .
C1 O4 Dy1 125.2(3) . .
C1 O4 Dy1 124.1(3) . 3
Dy1 O4 Dy1 3.5(3) . 3
C11 O5 Dy1 124.9(3) . 3
C11 O5 Dy1 124.1(3) . .
Dy1 O5 Dy1 5.0(3) 3 .
C11 O6 H6 109.5 . .
C13 O7 H7 109.5 . .
C15 O8 H8 109.5 . .
O3 C1 O4 125.8(5) . .
O3 C1 C2 117.9(4) . .
O4 C1 C2 116.3(4) . .
N1 C2 C3 121.9(5) . .
N1 C2 C1 114.5(4) . .
C3 C2 C1 123.6(4) . .
C4 C3 C2 119.0(5) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C3 C4 C5 119.5(5) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
C4 C5 C6 118.4(5) . .
C4 C5 H5A 120.8 . .
C6 C5 H5A 120.8 . .
N1 C6 C5 121.4(5) . .
N1 C6 C7 115.4(4) . .
C5 C6 C7 123.2(5) . .
O1 C7 O2 126.7(5) . .
O1 C7 C6 118.0(4) . .
O2 C7 C6 115.3(4) . .
C9 C8 C9 122.0(6) 3 .
C9 C8 H8 119.0 3 .
C9 C8 H8 119.0 . .
C8 C9 C10 117.3(5) . .
C8 C9 H9A 121.3 . .
C10 C9 H9A 121.3 . .
N2 C10 C9 122.0(4) . .
N2 C10 C11 113.5(4) . .
C9 C10 C11 124.5(4) . .
O6 C11 O5 125.4(4) . .
O6 C11 C10 118.4(4) . .
O5 C11 C10 116.2(4) . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C12 C13 O7 115.6(7) . .
C12 C13 H13A 108.4 . .
O7 C13 H13A 108.4 . .
C12 C13 H13B 108.4 . .
O7 C13 H13B 108.4 . .
H13A C13 H13B 107.4 . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C15 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O8 C15 C14 112.7(6) . .
O8 C15 H15A 109.0 . .
C14 C15 H15A 109.0 . .
O8 C15 H15B 109.0 . .
C14 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C2 N1 C6 119.8(4) . .
C2 N1 Dy1 118.1(3) . .
C6 N1 Dy1 122.0(3) . .
C2 N1 Dy1 123.0(3) . 3
C6 N1 Dy1 117.2(3) . 3
Dy1 N1 Dy1 5.78(19) . 3
C10 N2 C10 119.3(5) 3 .
C10 N2 Dy1 122.4(3) 3 3
C10 N2 Dy1 118.3(3) . 3
C10 N2 Dy1 118.3(3) 3 .
C10 N2 Dy1 122.4(3) . .
Dy1 N2 Dy1 5.9(2) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Dy1 0.257(9) 3
Dy1 O2 2.331(5) 3
Dy1 O4 2.334(8) .
Dy1 O5 2.343(8) 3
Dy1 N1 2.477(9) .
Dy1 O5 2.487(7) .
Dy1 N2 2.495(5) .
Dy1 O2 2.498(5) .
Dy1 N1 2.525(9) 3
Dy1 O4 2.543(7) 3
O1 C7 1.232(6) .
O1 H1 0.8200 .
O2 C7 1.269(5) .
O2 Dy1 2.331(5) 3
O3 C1 1.244(6) .
O4 C1 1.258(5) .
O4 Dy1 2.543(7) 3
O5 C11 1.256(5) .
O5 Dy1 2.343(8) 3
O6 C11 1.245(5) .
O6 H6 0.8200 .
O7 C13 1.483(10) .
O7 H7 0.8200 .
O8 C15 1.581(10) .
O8 H8 0.8200 .
C1 C2 1.503(7) .
C2 N1 1.331(6) .
C2 C3 1.384(6) .
C3 C4 1.369(8) .
C3 H3A 0.9300 .
C4 C5 1.386(9) .
C4 H4A 0.9300 .
C5 C6 1.394(6) .
C5 H5A 0.9300 .
C6 N1 1.334(6) .
C6 C7 1.496(7) .
C8 C9 1.370(6) 3
C8 C9 1.370(6) .
C8 H8 0.9300 .
C9 C10 1.376(6) .
C9 H9A 0.9300 .
C10 N2 1.341(5) .
C10 C11 1.505(6) .
C12 C13 1.446(9) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.618(10) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
N1 Dy1 2.525(9) 3
N2 C10 1.341(5) 3
N2 Dy1 2.495(5) 3
