#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179415 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/12/4331266.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_4331266
loop_
_publ_author_name
'Yan-Li Gai'
'Ke-Cai Xiong'
'Lian Chen'
'Yang Bu'
'Xing-Jun Li'
'Fei-Long Jiang'
'Mao-Chun Hong'
_publ_section_title
;
 Visible and NIR Photoluminescence Properties of a Series of Novel
 Lanthanide-Organic Coordination Polymers Based on
 Hydroxyquinoline-Carboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13128
_journal_page_last               13137
_journal_paper_doi               10.1021/ic301261g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C30 H26 N3 Nd O13'
_chemical_formula_weight         780.78
_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                 93.054(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1434(18)
_cell_length_b                   25.812(7)
_cell_length_c                   9.940(3)
_cell_measurement_reflns_used    4802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4565
_cell_measurement_theta_min      3.0223
_cell_volume                     3111.2(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Mercury70_(2x2_bin_mode)
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23795
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.7802
_exptl_absorpt_correction_T_min  0.7221
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       prism
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.864
_refine_diff_density_min         -2.039
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0347P)²+11.1523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                5582
_reflns_number_total             7032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301261g_si_002_04.cif
_cod_data_source_block           complex4_Nd
_cod_database_code               4331266
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
Nd1 Nd 1.03609(2) 0.073580(10) 0.39745(3) 0.02128(10) Uani 1 1 d .
C19 C 0.7639(8) 0.1879(3) -0.1778(9) 0.065(3) Uani 1 1 d .
H19 H 0.7461 0.2152 -0.2361 0.078 Uiso 1 1 calc R
O8 O 0.8317(3) 0.07839(14) 0.4185(5) 0.0320(10) Uani 1 1 d .
O1 O 1.0320(3) 0.07317(14) 0.6466(4) 0.0301(9) Uani 1 1 d .
O6 O 0.9815(4) 0.12298(15) 0.2053(4) 0.0343(10) Uani 1 1 d .
O2 O 1.0384(3) -0.00398(14) 0.7572(4) 0.0316(9) Uani 1 1 d .
O5 O 0.9891(4) 0.33539(15) -0.0319(5) 0.0366(10) Uani 1 1 d .
O7 O 0.8610(3) 0.00247(15) 0.5233(4) 0.0309(9) Uani 1 1 d .
O3 O 1.1788(3) 0.05960(15) 1.2300(4) 0.0287(9) Uani 1 1 d .
O4 O 1.1090(4) 0.30870(15) 0.1355(4) 0.0344(10) Uani 1 1 d .
O10 O 1.2087(3) 0.11726(16) 0.4897(4) 0.0352(10) Uani 1 1 d .
O9 O 0.4309(3) 0.11389(18) 0.5113(5) 0.0463(12) Uani 1 1 d .
N3 N 0.6635(4) 0.00668(18) 0.6355(5) 0.0305(11) Uani 1 1 d .
H4 H 0.7136 -0.0154 0.6600 0.037 Uiso 1 1 calc R
N2 N 0.8946(4) 0.24202(18) -0.0503(5) 0.0353(12) Uani 1 1 d .
H2 H 0.8754 0.2676 -0.1019 0.042 Uiso 1 1 calc R
C17 C 0.7419(8) 0.0986(3) -0.1101(9) 0.070(3) Uani 1 1 d .
H17 H 0.7073 0.0668 -0.1244 0.084 Uiso 1 1 calc R
C18 C 0.7131(9) 0.1406(3) -0.1952(10) 0.082(3) Uani 1 1 d .
H18 H 0.6589 0.1363 -0.2641 0.098 Uiso 1 1 calc R
C6 C 1.2807(5) 0.1578(3) 1.1751(7) 0.0392(15) Uani 1 1 d .
H6 H 1.2942 0.1447 1.2616 0.047 Uiso 1 1 calc R
C20 C 0.8432(6) 0.1944(2) -0.0707(7) 0.0397(16) Uani 1 1 d .
C7 C 1.3203(6) 0.2058(3) 1.1437(7) 0.0437(17) Uani 1 1 d .
H7 H 1.3614 0.2246 1.2085 0.052 Uiso 1 1 calc R
C29 C 0.5436(5) -0.0334(3) 0.7921(7) 0.0406(16) Uani 1 1 d .
H29 H 0.5988 -0.0568 0.8191 0.049 Uiso 1 1 calc R
C26 C 0.3788(5) 0.0387(3) 0.7165(7) 0.0443(17) Uani 1 1 d .
H26 H 0.3236 0.0625 0.6937 0.053 Uiso 1 1 calc R
C28 C 0.4429(6) -0.0355(3) 0.8474(8) 0.0503(19) Uani 1 1 d .
H28 H 0.4290 -0.0611 0.9100 0.060 Uiso 1 1 calc R
C27 C 0.3609(6) 0.0004(3) 0.8107(8) 0.053(2) Uani 1 1 d .
H27 H 0.2932 -0.0013 0.8500 0.063 Uiso 1 1 calc R
C8 C 1.2994(6) 0.2270(3) 1.0139(7) 0.0457(17) Uani 1 1 d .
H8 H 1.3261 0.2597 0.9939 0.055 Uiso 1 1 calc R
C16 C 0.8208(7) 0.1040(3) -0.0057(8) 0.0493(19) Uani 1 1 d .
H16 H 0.8396 0.0760 0.0498 0.059 Uiso 1 1 calc R
N1 N 1.1428(4) 0.12039(17) 0.8487(5) 0.0272(10) Uani 1 1 d .
H1 H 1.1297 0.1339 0.7704 0.033 Uiso 1 1 calc R
C2 C 1.1065(5) 0.0718(2) 0.8722(6) 0.0249(12) Uani 1 1 d .
C13 C 1.0048(5) 0.2105(2) 0.1375(6) 0.0279(12) Uani 1 1 d .
H13 H 1.0580 0.2169 0.2063 0.034 Uiso 1 1 calc R
C1 C 1.0531(4) 0.0445(2) 0.7472(6) 0.0252(12) Uani 1 1 d .
C4 C 1.1725(4) 0.0773(2) 1.1080(6) 0.0234(11) Uani 1 1 d .
C14 C 0.9554(5) 0.1603(2) 0.1248(6) 0.0289(13) Uani 1 1 d .
C3 C 1.1219(5) 0.0497(2) 0.9970(6) 0.0276(12) Uani 1 1 d .
H3 H 1.0988 0.0158 1.0096 0.033 Uiso 1 1 calc R
C21 C 0.8012(4) 0.0411(2) 0.4905(6) 0.0254(12) Uani 1 1 d .
C23 C 0.6084(5) 0.0785(2) 0.4974(7) 0.0320(14) Uani 1 1 d .
H23 H 0.6261 0.1023 0.4316 0.038 Uiso 1 1 calc R
C24 C 0.5022(5) 0.0803(2) 0.5503(7) 0.0346(14) Uani 1 1 d .
C11 C 1.0282(5) 0.3031(2) 0.0532(6) 0.0300(13) Uani 1 1 d .
C5 C 1.2193(5) 0.1277(2) 1.0775(6) 0.0279(12) Uani 1 1 d .
C25 C 0.4816(5) 0.0414(2) 0.6545(6) 0.0319(13) Uani 1 1 d .
C22 C 0.6855(4) 0.0426(2) 0.5410(6) 0.0265(12) Uani 1 1 d .
C10 C 1.2006(5) 0.1491(2) 0.9472(6) 0.0303(13) Uani 1 1 d .
C15 C 0.8730(5) 0.1528(2) 0.0160(6) 0.0327(14) Uani 1 1 d .
C12 C 0.9740(5) 0.2494(2) 0.0484(6) 0.0308(13) Uani 1 1 d .
C30 C 0.5633(5) 0.0047(2) 0.6931(6) 0.0298(13) Uani 1 1 d .
C9 C 1.2397(6) 0.1994(2) 0.9171(7) 0.0389(15) Uani 1 1 d .
H9 H 1.2250 0.2135 0.8320 0.047 Uiso 1 1 calc R
O11 O 0.7490(4) 0.17971(18) 0.3227(6) 0.0595(15) Uani 1 1 d .
O13 O 0.5970(7) 0.1986(5) 0.1030(10) 0.166(5) Uani 1 1 d .
O12 O 0.5533(8) 0.2084(3) 0.4610(14) 0.189(6) Uani 1 1 d .
H11A H 0.7627 0.1454 0.3358 0.227 Uiso 1 1 d R
H12A H 0.5967 0.2334 0.4309 0.227 Uiso 1 1 d R
H12B H 0.5221 0.1799 0.4036 0.227 Uiso 1 1 d R
H10A H 1.2707 0.1325 0.4858 0.227 Uiso 1 1 d R
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
H H 0.0000 0.0000 '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
O6 Nd1 O7 144.47(14) . 3_756
O6 Nd1 O1 142.20(13) . .
O7 Nd1 O1 73.20(13) 3_756 .
O6 Nd1 O3 73.35(14) . 1_554
O7 Nd1 O3 74.70(13) 3_756 1_554
O1 Nd1 O3 135.90(14) . 1_554
O6 Nd1 O2 79.28(14) . 3_756
O7 Nd1 O2 77.44(14) 3_756 3_756
O1 Nd1 O2 125.78(12) . 3_756
O3 Nd1 O2 74.17(13) 1_554 3_756
O6 Nd1 O8 78.69(14) . .
O7 Nd1 O8 120.44(13) 3_756 .
O1 Nd1 O8 81.03(14) . .
O3 Nd1 O8 142.21(14) 1_554 .
O2 Nd1 O8 76.08(14) 3_756 .
O6 Nd1 O10 104.24(15) . .
O7 Nd1 O10 80.78(14) 3_756 .
O1 Nd1 O10 72.42(14) . .
O3 Nd1 O10 73.28(13) 1_554 .
O2 Nd1 O10 144.54(13) 3_756 .
O8 Nd1 O10 139.38(14) . .
O6 Nd1 O5 70.42(14) . 4_566
O7 Nd1 O5 141.21(14) 3_756 4_566
O1 Nd1 O5 73.10(13) . 4_566
O3 Nd1 O5 119.73(14) 1_554 4_566
O2 Nd1 O5 139.36(14) 3_756 4_566
O8 Nd1 O5 72.01(13) . 4_566
O10 Nd1 O5 71.17(13) . 4_566
C18 C19 C20 119.1(7) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
C21 O8 Nd1 109.3(3) . .
C1 O1 Nd1 141.3(4) . .
C14 O6 Nd1 163.8(4) . .
C1 O2 Nd1 135.0(4) . 3_756
C11 O5 Nd1 135.9(4) . 4_565
C21 O7 Nd1 174.7(4) . 3_756
C4 O3 Nd1 124.5(3) . 1_556
Nd1 O10 H10A 156.0 . .
C22 N3 C30 121.7(5) . .
C22 N3 H4 119.1 . .
C30 N3 H4 119.1 . .
C12 N2 C20 121.9(5) . .
C12 N2 H2 119.0 . .
C20 N2 H2 119.0 . .
C16 C17 C18 121.0(7) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 120.8(8) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C7 C6 C5 121.1(6) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
N2 C20 C19 120.1(6) . .
N2 C20 C15 119.0(6) . .
C19 C20 C15 120.9(6) . .
C6 C7 C8 120.6(6) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C28 C29 C30 119.5(6) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C27 C26 C25 120.0(6) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C29 C28 C27 120.6(7) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C26 C27 C28 121.0(6) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C9 C8 C7 120.1(6) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C17 C16 C15 119.2(7) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C2 N1 C10 122.0(5) . .
C2 N1 H1 119.0 . .
C10 N1 H1 119.0 . .
N1 C2 C3 120.8(5) . .
N1 C2 C1 114.3(5) . .
C3 C2 C1 124.8(5) . .
C12 C13 C14 120.4(6) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
O1 C1 O2 128.2(5) . .
O1 C1 C2 115.5(5) . .
O2 C1 C2 116.3(5) . .
O3 C4 C3 123.4(5) . .
O3 C4 C5 120.4(5) . .
C3 C4 C5 116.2(5) . .
O6 C14 C13 122.5(6) . .
O6 C14 C15 120.3(5) . .
C13 C14 C15 117.2(5) . .
C2 C3 C4 121.8(5) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
O8 C21 O7 124.3(5) . .
O8 C21 C22 118.2(5) . .
O7 C21 C22 117.5(5) . .
C22 C23 C24 121.5(6) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
O9 C24 C23 121.7(6) . .
O9 C24 C25 122.8(6) . .
C23 C24 C25 115.5(5) . .
O4 C11 O5 127.9(5) . .
O4 C11 C12 116.5(5) . .
O5 C11 C12 115.5(5) . .
C10 C5 C6 117.5(5) . .
C10 C5 C4 119.6(5) . .
C6 C5 C4 122.8(5) . .
C30 C25 C26 118.1(6) . .
C30 C25 C24 120.4(5) . .
C26 C25 C24 121.6(6) . .
N3 C22 C23 121.6(5) . .
N3 C22 C21 115.6(5) . .
C23 C22 C21 122.7(5) . .
N1 C10 C5 119.1(5) . .
N1 C10 C9 120.1(6) . .
C5 C10 C9 120.8(6) . .
C20 C15 C16 118.9(6) . .
C20 C15 C14 119.9(5) . .
C16 C15 C14 121.1(6) . .
N2 C12 C13 121.5(5) . .
N2 C12 C11 116.0(5) . .
C13 C12 C11 122.5(6) . .
N3 C30 C25 119.2(5) . .
N3 C30 C29 120.0(5) . .
C25 C30 C29 120.8(5) . .
C8 C9 C10 119.8(6) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
H12A O12 H12B 123.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O6 2.362(4) .
Nd1 O7 2.435(4) 3_756
Nd1 O1 2.480(4) .
Nd1 O3 2.493(4) 1_554
Nd1 O2 2.502(4) 3_756
Nd1 O8 2.505(4) .
Nd1 O10 2.510(4) .
Nd1 O5 2.526(4) 4_566
C19 C18 1.374(10) .
C19 C20 1.407(10) .
C19 H19 0.9300 .
O8 C21 1.266(6) .
O1 C1 1.259(7) .
O6 C14 1.281(6) .
O2 C1 1.268(6) .
O2 Nd1 2.502(4) 3_756
O5 C11 1.263(7) .
O5 Nd1 2.526(4) 4_565
O7 C21 1.267(6) .
O7 Nd1 2.435(4) 3_756
O3 C4 1.294(7) .
O3 Nd1 2.493(4) 1_556
O4 C11 1.252(7) .
O10 H10A 0.8532 .
O9 C24 1.272(7) .
N3 C22 1.356(7) .
N3 C30 1.373(7) .
N3 H4 0.8600 .
N2 C12 1.352(8) .
N2 C20 1.388(7) .
N2 H2 0.8600 .
C17 C16 1.382(11) .
C17 C18 1.408(12) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C6 C7 1.371(9) .
C6 C5 1.423(8) .
C6 H6 0.9300 .
C20 C15 1.412(9) .
C7 C8 1.412(10) .
C7 H7 0.9300 .
C29 C28 1.369(9) .
C29 C30 1.420(8) .
C29 H29 0.9300 .
C26 C27 1.385(10) .
C26 C25 1.423(8) .
C26 H26 0.9300 .
C28 C27 1.395(10) .
C28 H28 0.9300 .
C27 H27 0.9300 .
C8 C9 1.372(9) .
C8 H8 0.9300 .
C16 C15 1.422(8) .
C16 H16 0.9300 .
N1 C2 1.353(7) .
N1 C10 1.389(7) .
N1 H1 0.8600 .
C2 C3 1.369(8) .
C2 C1 1.542(8) .
C13 C12 1.378(8) .
C13 C14 1.430(8) .
C13 H13 0.9300 .
C4 C3 1.424(8) .
C4 C5 1.458(7) .
C14 C15 1.447(9) .
C3 H3 0.9300 .
C21 C22 1.518(7) .
C23 C22 1.372(8) .
C23 C24 1.419(8) .
C23 H23 0.9300 .
C24 C25 1.474(9) .
C11 C12 1.533(7) .
C5 C10 1.415(8) .
C25 C30 1.409(8) .
C10 C9 1.418(8) .
C9 H9 0.9300 .
O11 H11A 0.9090 .
O12 H12A 0.8942 .
O12 H12B 0.9930 .
