#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179415 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/12/4331267.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_4331267
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 Gd N3 O13'
_chemical_formula_weight         793.79
_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                 92.835(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.129(3)
_cell_length_b                   25.379(6)
_cell_length_c                   9.818(2)
_cell_measurement_reflns_used    3778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.0768
_cell_volume                     3018.5(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Mercury2_(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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22864
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  0.7269
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       prism
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0231
_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)+(0.0375P)²+1.4536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                6521
_reflns_number_total             6895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301261g_si_002_05.cif
_cod_data_source_block           complex5_Gd
_cod_database_code               4331267
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
Gd1 Gd 0.538687(9) 0.074034(4) 0.895513(10) 0.01413(5) Uani 1 1 d .
O1 O 0.53248(16) 0.07293(6) 0.14095(17) 0.0219(4) Uani 1 1 d .
N1 N 0.64284(18) 0.12020(8) 0.3439(2) 0.0211(4) Uani 1 1 d .
C1 C 0.55283(19) 0.04358(9) 0.2421(2) 0.0170(4) Uani 1 1 d .
O2 O 0.53742(15) -0.00463(7) 0.25192(17) 0.0233(4) Uani 1 1 d .
N2 N 0.16518(17) 0.00723(9) 1.1376(2) 0.0223(4) Uani 1 1 d .
C2 C 0.6060(2) 0.07124(9) 0.3673(2) 0.0176(5) Uani 1 1 d .
O3 O 0.67689(15) 0.05897(7) 0.72661(17) 0.0222(4) Uani 1 1 d .
N3 N 0.3977(2) 0.25816(9) 0.9489(2) 0.0290(5) Uani 1 1 d .
C3 C 0.6196(2) 0.04859(10) 0.4939(2) 0.0198(5) Uani 1 1 d .
H3 H 0.5946 0.0144 0.5075 0.024 Uiso 1 1 calc R
O4 O 0.33912(15) 0.07772(7) 0.9244(2) 0.0238(4) Uani 1 1 d .
C4 C 0.6716(2) 0.07687(9) 0.6046(2) 0.0185(5) Uani 1 1 d .
O5 O 0.36162(14) 0.00077(7) 1.02809(17) 0.0226(4) Uani 1 1 d .
C5 C 0.7192(2) 0.12723(10) 0.5729(2) 0.0210(5) Uani 1 1 d .
O6 O -0.06716(16) 0.11336(9) 1.0013(2) 0.0378(5) Uani 1 1 d .
C6 C 0.7815(2) 0.15695(12) 0.6711(3) 0.0296(6) Uani 1 1 d .
H6 H 0.7950 0.1433 0.7582 0.036 Uiso 1 1 calc R
O7 O 0.49284(16) 0.16403(7) 0.96464(18) 0.0270(4) Uani 1 1 d .
C7 C 0.8221(3) 0.20538(12) 0.6398(3) 0.0348(7) Uani 1 1 d .
H7 H 0.8640 0.2242 0.7051 0.042 Uiso 1 1 calc R
O8 O 0.61355(16) 0.19135(7) 1.12956(19) 0.0282(4) Uani 1 1 d .
C8 C 0.8007(3) 0.22689(12) 0.5092(3) 0.0364(7) Uani 1 1 d .
H8 H 0.8270 0.2603 0.4896 0.044 Uiso 1 1 calc R
O9 O 0.48380(16) 0.37790(7) 1.20686(18) 0.0257(4) Uani 1 1 d .
C9 C 0.7417(3) 0.19925(11) 0.4104(3) 0.0317(6) Uani 1 1 d .
H9 H 0.7285 0.2136 0.3239 0.038 Uiso 1 1 calc R
O10 O 0.70839(16) 0.11623(8) 0.9820(2) 0.0277(4) Uani 1 1 d .
C10 C 0.7013(2) 0.14881(10) 0.4416(2) 0.0222(5) Uani 1 1 d .
O11 O 0.2600(2) 0.17975(10) 0.8146(3) 0.0477(6) Uani 1 1 d .
C11 C 0.30566(19) 0.04016(9) 0.9938(2) 0.0178(4) Uani 1 1 d .
O12 O 0.0946(5) 0.2169(3) 0.6017(6) 0.186(3) Uani 1 1 d .
C12 C 0.18908(19) 0.04265(10) 1.0421(2) 0.0203(5) Uani 1 1 d .
O13 O 0.0452(3) 0.20338(15) 0.9041(4) 0.0862(12) Uani 1 1 d .
C13 C 0.1125(2) 0.07842(10) 0.9940(3) 0.0238(5) Uani 1 1 d .
H13 H 0.1311 0.1020 0.9265 0.029 Uiso 1 1 calc R
C14 C 0.0041(2) 0.08026(10) 1.0456(3) 0.0256(5) Uani 1 1 d .
C15 C -0.0177(2) 0.04235(11) 1.1517(3) 0.0248(5) Uani 1 1 d .
C16 C -0.1209(2) 0.03923(13) 1.2123(3) 0.0353(7) Uani 1 1 d .
H16 H -0.1765 0.0629 1.1862 0.042 Uiso 1 1 calc R
C17 C -0.1403(3) 0.00201(15) 1.3086(3) 0.0449(8) Uani 1 1 d .
H17 H -0.2086 0.0007 1.3476 0.054 Uiso 1 1 calc R
C18 C -0.0579(3) -0.03421(15) 1.3489(3) 0.0437(8) Uani 1 1 d .
H18 H -0.0724 -0.0598 1.4134 0.052 Uiso 1 1 calc R
C19 C 0.0435(2) -0.03229(13) 1.2942(3) 0.0333(6) Uani 1 1 d .
H19 H 0.0985 -0.0560 1.3227 0.040 Uiso 1 1 calc R
C20 C 0.0642(2) 0.00593(11) 1.1941(3) 0.0237(5) Uani 1 1 d .
C21 C 0.5316(2) 0.19697(10) 1.0483(2) 0.0210(5) Uani 1 1 d .
C22 C 0.4771(2) 0.25080(10) 1.0468(2) 0.0211(5) Uani 1 1 d .
C23 C 0.5082(2) 0.28989(10) 1.1363(3) 0.0218(5) Uani 1 1 d .
H23 H 0.5630 0.2834 1.2038 0.026 Uiso 1 1 calc R
C24 C 0.4579(2) 0.34028(10) 1.1273(2) 0.0200(5) Uani 1 1 d .
C25 C 0.3751(2) 0.34783(10) 1.0179(3) 0.0255(5) Uani 1 1 d .
C26 C 0.3222(3) 0.39676(12) 0.9985(3) 0.0390(7) Uani 1 1 d .
H26 H 0.3409 0.4249 1.0556 0.047 Uiso 1 1 calc R
C27 C 0.2428(4) 0.40280(15) 0.8951(4) 0.0580(11) Uani 1 1 d .
H27 H 0.2074 0.4351 0.8824 0.070 Uiso 1 1 calc R
C28 C 0.2150(4) 0.36078(17) 0.8091(4) 0.0679(13) Uani 1 1 d .
H28 H 0.1612 0.3656 0.7395 0.082 Uiso 1 1 calc R
C29 C 0.2644(3) 0.31275(15) 0.8239(4) 0.0554(11) Uani 1 1 d .
H29 H 0.2448 0.2851 0.7656 0.067 Uiso 1 1 calc R
C30 C 0.3463(3) 0.30600(11) 0.9302(3) 0.0314(6) Uani 1 1 d .
H1 H 0.628(3) 0.1331(12) 0.264(3) 0.026(8) Uiso 1 1 d .
H2 H 0.211(3) -0.0118(13) 1.168(3) 0.033(9) Uiso 1 1 d .
H4 H 0.372(3) 0.2320(15) 0.904(4) 0.047(10) Uiso 1 1 d .
H10A H 0.777(4) 0.1135(16) 0.988(4) 0.057 Uiso 1 1 d .
H10B H 0.697(3) 0.1405(17) 1.042(4) 0.057 Uiso 1 1 d .
H11A H 0.276(4) 0.1497(18) 0.838(4) 0.057 Uiso 1 1 d .
H11B H 0.199(4) 0.1816(17) 0.855(4) 0.057 Uiso 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'
Gd Gd -0.1653 3.9035 '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'
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
O9 Gd1 O5 144.29(6) 4_565 3_657
O9 Gd1 O1 142.32(6) 4_565 1_556
O5 Gd1 O1 73.35(6) 3_657 1_556
O9 Gd1 O2 79.50(6) 4_565 3_656
O5 Gd1 O2 77.25(6) 3_657 3_656
O1 Gd1 O2 123.76(6) 1_556 3_656
O9 Gd1 O10 104.76(7) 4_565 .
O5 Gd1 O10 80.31(7) 3_657 .
O1 Gd1 O10 74.03(7) 1_556 .
O2 Gd1 O10 144.60(6) 3_656 .
O9 Gd1 O3 73.52(6) 4_565 .
O5 Gd1 O3 74.42(6) 3_657 .
O1 Gd1 O3 136.98(6) 1_556 .
O2 Gd1 O3 74.69(6) 3_656 .
O10 Gd1 O3 73.10(6) . .
O9 Gd1 O4 79.86(6) 4_565 .
O5 Gd1 O4 119.23(6) 3_657 .
O1 Gd1 O4 78.78(6) 1_556 .
O2 Gd1 O4 75.45(6) 3_656 .
O10 Gd1 O4 139.89(7) . .
O3 Gd1 O4 142.92(6) . .
O9 Gd1 O7 70.55(6) 4_565 .
O5 Gd1 O7 141.48(6) 3_657 .
O1 Gd1 O7 73.52(6) 1_556 .
O2 Gd1 O7 138.93(6) 3_656 .
O10 Gd1 O7 72.15(7) . .
O3 Gd1 O7 120.35(6) . .
O4 Gd1 O7 72.19(6) . .
C1 O1 Gd1 141.37(15) . 1_554
C2 N1 C10 122.3(2) . .
C2 N1 H1 117(2) . .
C10 N1 H1 121(2) . .
O2 C1 O1 128.4(2) . .
O2 C1 C2 116.6(2) . .
O1 C1 C2 114.9(2) . .
C1 O2 Gd1 136.13(15) . 3_656
C12 N2 C20 121.9(2) . .
C12 N2 H2 120(3) . .
C20 N2 H2 118(3) . .
N1 C2 C3 121.1(2) . .
N1 C2 C1 114.7(2) . .
C3 C2 C1 124.2(2) . .
C4 O3 Gd1 125.12(15) . .
C22 N3 C30 121.6(2) . .
C22 N3 H4 120(2) . .
C30 N3 H4 118(3) . .
C2 C3 C4 120.6(2) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C11 O4 Gd1 112.49(15) . .
O3 C4 C3 122.4(2) . .
O3 C4 C5 120.9(2) . .
C3 C4 C5 116.7(2) . .
C11 O5 Gd1 176.63(17) . 3_657
C10 C5 C6 118.1(2) . .
C10 C5 C4 119.8(2) . .
C6 C5 C4 122.1(2) . .
C7 C6 C5 120.9(3) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C21 O7 Gd1 136.28(16) . .
C6 C7 C8 120.2(3) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C9 C8 C7 120.9(3) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C24 O9 Gd1 163.04(17) . 4_566
C8 C9 C10 119.1(3) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
Gd1 O10 H10A 144(3) . .
Gd1 O10 H10B 113(3) . .
H10A O10 H10B 102(4) . .
N1 C10 C5 119.1(2) . .
N1 C10 C9 120.1(2) . .
C5 C10 C9 120.8(2) . .
H11A O11 H11B 97(4) . .
O5 C11 O4 124.9(2) . .
O5 C11 C12 117.0(2) . .
O4 C11 C12 118.2(2) . .
N2 C12 C13 121.4(2) . .
N2 C12 C11 115.4(2) . .
C13 C12 C11 123.3(2) . .
C12 C13 C14 121.3(2) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
O6 C14 C13 121.5(3) . .
O6 C14 C15 122.7(2) . .
C13 C14 C15 115.8(2) . .
C20 C15 C16 117.8(3) . .
C20 C15 C14 119.8(2) . .
C16 C15 C14 122.4(2) . .
C17 C16 C15 121.1(3) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 120.3(3) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C19 C18 C17 120.6(3) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 119.5(3) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
N2 C20 C15 119.8(2) . .
N2 C20 C19 119.4(2) . .
C15 C20 C19 120.7(2) . .
O7 C21 O8 127.2(2) . .
O7 C21 C22 116.6(2) . .
O8 C21 C22 116.1(2) . .
N3 C22 C23 121.8(2) . .
N3 C22 C21 115.4(2) . .
C23 C22 C21 122.8(2) . .
C22 C23 C24 120.7(2) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
O9 C24 C23 123.4(2) . .
O9 C24 C25 120.1(2) . .
C23 C24 C25 116.5(2) . .
C30 C25 C26 119.2(3) . .
C30 C25 C24 120.0(2) . .
C26 C25 C24 120.9(2) . .
C27 C26 C25 119.8(3) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C26 C27 C28 120.2(3) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C27 122.0(3) . .
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
C28 C29 C30 118.4(3) . .
C28 C29 H29 120.8 . .
C30 C29 H29 120.8 . .
N3 C30 C25 119.4(2) . .
N3 C30 C29 120.2(3) . .
C25 C30 C29 120.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O9 2.2890(17) 4_565
Gd1 O5 2.3536(17) 3_657
Gd1 O1 2.4147(18) 1_556
Gd1 O2 2.4326(17) 3_656
Gd1 O10 2.4355(19) .
Gd1 O3 2.4456(18) .
Gd1 O4 2.4528(19) .
Gd1 O7 2.4544(18) .
O1 C1 1.256(3) .
O1 Gd1 2.4147(18) 1_554
N1 C2 1.344(3) .
N1 C10 1.372(3) .
N1 H1 0.86(3) .
C1 O2 1.242(3) .
C1 C2 1.531(3) .
O2 Gd1 2.4326(17) 3_656
N2 C12 1.341(3) .
N2 C20 1.370(3) .
N2 H2 0.79(3) .
C2 C3 1.372(3) .
O3 C4 1.280(3) .
N3 C22 1.340(3) .
N3 C30 1.373(4) .
N3 H4 0.85(4) .
C3 C4 1.423(3) .
C3 H3 0.9300 .
O4 C11 1.251(3) .
C4 C5 1.443(3) .
O5 C11 1.245(3) .
O5 Gd1 2.3536(17) 3_657
C5 C10 1.408(3) .
C5 C6 1.413(3) .
O6 C14 1.267(3) .
C6 C7 1.365(4) .
C6 H6 0.9300 .
O7 C21 1.247(3) .
C7 C8 1.406(4) .
C7 H7 0.9300 .
O8 C21 1.252(3) .
C8 C9 1.370(4) .
C8 H8 0.9300 .
O9 C24 1.264(3) .
O9 Gd1 2.2890(17) 4_566
C9 C10 1.410(4) .
C9 H9 0.9300 .
O10 H10A 0.84(4) .
O10 H10B 0.87(4) .
O11 H11A 0.82(5) .
O11 H11B 0.86(4) .
C11 C12 1.515(3) .
C12 C13 1.366(3) .
C13 C14 1.433(4) .
C13 H13 0.9300 .
C14 C15 1.452(4) .
C15 C20 1.405(4) .
C15 C16 1.414(4) .
C16 C17 1.365(5) .
C16 H16 0.9300 .
C17 C18 1.400(5) .
C17 H17 0.9300 .
C18 C19 1.368(4) .
C18 H18 0.9300 .
C19 C20 1.412(4) .
C19 H19 0.9300 .
C21 C22 1.517(3) .
C22 C23 1.366(3) .
C23 C24 1.418(3) .
C23 H23 0.9300 .
C24 C25 1.446(3) .
C25 C30 1.400(4) .
C25 C26 1.407(4) .
C26 C27 1.374(5) .
C26 H26 0.9300 .
C27 C28 1.391(6) .
C27 H27 0.9300 .
C28 C29 1.363(5) .
C28 H28 0.9300 .
C29 C30 1.415(4) .
C29 H29 0.9300 .
