#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179415 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/12/4331265.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_4331265
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 O13 Sm'
_chemical_formula_weight         786.89
_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                 92.826(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.139(3)
_cell_length_b                   25.449(6)
_cell_length_c                   9.828(2)
_cell_measurement_reflns_used    3543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4603
_cell_measurement_theta_min      2.0746
_cell_volume                     3032.4(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23293
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  0.6892
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       prism
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.913
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0257
_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)+(0.0321P)²+1.7577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                6330
_reflns_number_total             6923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301261g_si_002_03.cif
_cod_data_source_block           complex3_Sm
_cod_database_code               4331265
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
Sm1 Sm -0.037997(9) 0.073848(4) 0.603924(11) 0.01501(4) Uani 1 1 d .
O1 O -0.03752(15) -0.00428(7) 1.24590(17) 0.0251(4) Uani 1 1 d .
N1 N -0.14263(18) 0.12041(8) 1.1542(2) 0.0220(4) Uani 1 1 d .
C1 C -0.05291(19) 0.04409(9) 1.2557(2) 0.0191(5) Uani 1 1 d .
O2 O -0.03233(15) 0.07308(6) 1.35698(17) 0.0231(4) Uani 1 1 d .
N2 N 0.33549(18) 0.00711(9) 0.3628(2) 0.0231(4) Uani 1 1 d .
C2 C -0.10633(19) 0.07163(9) 1.1311(2) 0.0179(5) Uani 1 1 d .
O3 O -0.17822(14) 0.05908(7) 0.77253(16) 0.0229(4) Uani 1 1 d .
N3 N 0.1031(2) 0.25811(9) 0.5511(2) 0.0291(5) Uani 1 1 d .
C3 C -0.1207(2) 0.04895(9) 1.0048(2) 0.0205(5) Uani 1 1 d .
H3 H -0.0964 0.0148 0.9914 0.025 Uiso 1 1 calc R
O4 O 0.13893(14) 0.00155(7) 0.47364(17) 0.0234(4) Uani 1 1 d .
C4 C -0.1722(2) 0.07710(9) 0.8947(2) 0.0191(5) Uani 1 1 d .
O5 O 0.16349(15) 0.07812(6) 0.57731(19) 0.0250(4) Uani 1 1 d .
C5 C -0.2194(2) 0.12750(10) 0.9259(2) 0.0213(5) Uani 1 1 d .
O6 O 0.56739(16) 0.11348(8) 0.4954(2) 0.0382(5) Uani 1 1 d .
C6 C -0.2807(2) 0.15727(11) 0.8279(3) 0.0298(6) Uani 1 1 d .
H6 H -0.2938 0.1438 0.7407 0.036 Uiso 1 1 calc R
O7 O 0.00791(15) 0.16436(7) 0.53499(18) 0.0282(4) Uani 1 1 d .
C7 C -0.3211(2) 0.20550(11) 0.8590(3) 0.0348(6) Uani 1 1 d .
H7 H -0.3629 0.2243 0.7937 0.042 Uiso 1 1 calc R
O8 O -0.11169(15) 0.19144(7) 0.36875(18) 0.0288(4) Uani 1 1 d .
C8 C -0.2997(3) 0.22697(11) 0.9898(3) 0.0368(7) Uani 1 1 d .
H8 H -0.3261 0.2603 1.0096 0.044 Uiso 1 1 calc R
O9 O 0.01734(16) 0.37781(7) 0.29441(17) 0.0264(4) Uani 1 1 d .
C9 C -0.2406(2) 0.19935(11) 1.0879(3) 0.0311(6) Uani 1 1 d .
H9 H -0.2267 0.2137 1.1740 0.037 Uiso 1 1 calc R
O10 O -0.20888(16) 0.11654(8) 0.5154(2) 0.0289(4) Uani 1 1 d .
C10 C -0.2010(2) 0.14888(9) 1.0573(2) 0.0223(5) Uani 1 1 d .
O11 O 0.2418(2) 0.17970(10) 0.6847(3) 0.0478(6) Uani 1 1 d .
C11 C 0.19632(19) 0.04064(9) 0.5073(2) 0.0183(4) Uani 1 1 d .
O12 O 0.4055(4) 0.2150(3) 0.8992(5) 0.154(2) Uani 1 1 d .
C12 C 0.3121(2) 0.04276(9) 0.4583(2) 0.0207(5) Uani 1 1 d .
O13 O 0.4549(3) 0.20356(14) 0.5934(4) 0.0918(12) Uani 1 1 d .
C13 C 0.3892(2) 0.07817(9) 0.5044(3) 0.0243(5) Uani 1 1 d .
H13 H 0.3711 0.1018 0.5720 0.029 Uiso 1 1 calc R
C14 C 0.4963(2) 0.08029(10) 0.4526(3) 0.0264(5) Uani 1 1 d .
C15 C 0.5185(2) 0.04195(10) 0.3474(3) 0.0255(5) Uani 1 1 d .
C16 C 0.6208(2) 0.03895(12) 0.2865(3) 0.0360(6) Uani 1 1 d .
H16 H 0.6763 0.0628 0.3115 0.043 Uiso 1 1 calc R
C17 C 0.6398(3) 0.00135(14) 0.1907(3) 0.0454(8) Uani 1 1 d .
H17 H 0.7079 -0.0001 0.1514 0.054 Uiso 1 1 calc R
C18 C 0.5577(3) -0.03479(14) 0.1517(3) 0.0445(8) Uani 1 1 d .
H18 H 0.5718 -0.0604 0.0874 0.053 Uiso 1 1 calc R
C19 C 0.4571(2) -0.03277(12) 0.2069(3) 0.0340(6) Uani 1 1 d .
H19 H 0.4023 -0.0566 0.1793 0.041 Uiso 1 1 calc R
C20 C 0.4365(2) 0.00552(10) 0.3061(2) 0.0245(5) Uani 1 1 d .
C21 C -0.0306(2) 0.19724(9) 0.4504(2) 0.0219(5) Uani 1 1 d .
C22 C 0.0243(2) 0.25084(9) 0.4532(2) 0.0208(5) Uani 1 1 d .
C23 C -0.0072(2) 0.28985(9) 0.3639(2) 0.0224(5) Uani 1 1 d .
H23 H -0.0620 0.2834 0.2964 0.027 Uiso 1 1 calc R
C24 C 0.0434(2) 0.34022(9) 0.3739(2) 0.0218(5) Uani 1 1 d .
C25 C 0.1254(2) 0.34763(10) 0.4829(3) 0.0254(5) Uani 1 1 d .
C26 C 0.1787(3) 0.39645(11) 0.5035(3) 0.0395(7) Uani 1 1 d .
H26 H 0.1599 0.4247 0.4469 0.047 Uiso 1 1 calc R
C27 C 0.2574(4) 0.40242(14) 0.6058(4) 0.0588(10) Uani 1 1 d .
H27 H 0.2928 0.4346 0.6183 0.071 Uiso 1 1 calc R
C28 C 0.2853(4) 0.36034(16) 0.6921(4) 0.0673(12) Uani 1 1 d .
H28 H 0.3387 0.3651 0.7621 0.081 Uiso 1 1 calc R
C29 C 0.2358(3) 0.31240(14) 0.6759(3) 0.0537(9) Uani 1 1 d .
H29 H 0.2555 0.2846 0.7336 0.064 Uiso 1 1 calc R
C30 C 0.1546(2) 0.30578(11) 0.5707(3) 0.0312(6) Uani 1 1 d .
H10B H -0.269(3) 0.1119(13) 0.512(3) 0.037 Uiso 1 1 d .
H10A H -0.193(3) 0.1410(13) 0.462(3) 0.037 Uiso 1 1 d .
H11B H 0.295(3) 0.1832(14) 0.654(4) 0.037 Uiso 1 1 d .
H11A H 0.221(3) 0.1517(14) 0.658(3) 0.037 Uiso 1 1 d .
H2 H 0.293(2) -0.0117(11) 0.335(3) 0.021(8) Uiso 1 1 d .
H1 H -0.127(3) 0.1330(13) 1.231(3) 0.041(9) Uiso 1 1 d .
H4 H 0.127(3) 0.2320(13) 0.599(3) 0.043(9) 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'
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'
Sm Sm -0.1638 3.4418 '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 Sm1 O4 144.32(6) 4_566 3_556
O9 Sm1 O2 142.29(6) 4_566 1_554
O4 Sm1 O2 73.35(6) 3_556 1_554
O9 Sm1 O1 79.16(6) 4_566 3_557
O4 Sm1 O1 77.42(6) 3_556 3_557
O2 Sm1 O1 124.51(5) 1_554 3_557
O9 Sm1 O3 73.69(6) 4_566 .
O4 Sm1 O3 74.37(6) 3_556 .
O2 Sm1 O3 136.47(6) 1_554 .
O1 Sm1 O3 74.65(6) 3_557 .
O9 Sm1 O10 104.93(7) 4_566 .
O4 Sm1 O10 80.28(7) 3_556 .
O2 Sm1 O10 73.47(6) 1_554 .
O1 Sm1 O10 144.52(6) 3_557 .
O3 Sm1 O10 72.96(6) . .
O9 Sm1 O7 70.47(6) 4_566 .
O4 Sm1 O7 141.47(6) 3_556 .
O2 Sm1 O7 73.51(6) 1_554 .
O1 Sm1 O7 138.98(6) 3_557 .
O3 Sm1 O7 119.95(6) . .
O10 Sm1 O7 71.90(7) . .
O9 Sm1 O5 79.22(6) 4_566 .
O4 Sm1 O5 119.81(6) 3_556 .
O2 Sm1 O5 79.52(6) 1_554 .
O1 Sm1 O5 75.72(6) 3_557 .
O3 Sm1 O5 142.88(6) . .
O10 Sm1 O5 139.72(6) . .
O7 Sm1 O5 72.11(6) . .
C1 O1 Sm1 135.84(15) . 3_557
C2 N1 C10 122.4(2) . .
C2 N1 H1 116(2) . .
C10 N1 H1 121(2) . .
O1 C1 O2 128.0(2) . .
O1 C1 C2 116.7(2) . .
O2 C1 C2 115.2(2) . .
C1 O2 Sm1 141.50(15) . 1_556
C12 N2 C20 121.8(2) . .
C12 N2 H2 122(2) . .
C20 N2 H2 117(2) . .
N1 C2 C3 121.0(2) . .
N1 C2 C1 114.8(2) . .
C3 C2 C1 124.2(2) . .
C4 O3 Sm1 124.44(15) . .
C22 N3 C30 121.9(2) . .
C22 N3 H4 120(2) . .
C30 N3 H4 118(2) . .
C2 C3 C4 120.7(2) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C11 O4 Sm1 175.86(16) . 3_556
O3 C4 C3 122.4(2) . .
O3 C4 C5 120.7(2) . .
C3 C4 C5 116.8(2) . .
C11 O5 Sm1 111.56(15) . .
C6 C5 C10 118.3(2) . .
C6 C5 C4 122.3(2) . .
C10 C5 C4 119.4(2) . .
C7 C6 C5 121.0(2) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C21 O7 Sm1 136.21(16) . .
C6 C7 C8 120.1(3) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C9 C8 C7 120.7(3) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C24 O9 Sm1 162.95(17) . 4_565
C8 C9 C10 119.4(3) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
Sm1 O10 H10B 139(3) . .
Sm1 O10 H10A 109(2) . .
H10B O10 H10A 111(3) . .
N1 C10 C9 120.3(2) . .
N1 C10 C5 119.2(2) . .
C9 C10 C5 120.5(2) . .
H11B O11 H11A 104(4) . .
O4 C11 O5 124.3(2) . .
O4 C11 C12 117.4(2) . .
O5 C11 C12 118.3(2) . .
N2 C12 C13 120.9(2) . .
N2 C12 C11 115.5(2) . .
C13 C12 C11 123.6(2) . .
C12 C13 C14 122.2(2) . .
C12 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
O6 C14 C13 121.9(2) . .
O6 C14 C15 122.5(2) . .
C13 C14 C15 115.7(2) . .
C20 C15 C16 118.0(2) . .
C20 C15 C14 119.6(2) . .
C16 C15 C14 122.4(2) . .
C17 C16 C15 120.8(3) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 120.5(3) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C19 C18 C17 120.5(3) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 119.7(3) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
N2 C20 C15 119.9(2) . .
N2 C20 C19 119.6(2) . .
C15 C20 C19 120.5(2) . .
O8 C21 O7 127.2(2) . .
O8 C21 C22 116.7(2) . .
O7 C21 C22 116.0(2) . .
N3 C22 C23 122.0(2) . .
N3 C22 C21 115.9(2) . .
C23 C22 C21 122.2(2) . .
C22 C23 C24 120.2(2) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
O9 C24 C23 123.0(2) . .
O9 C24 C25 120.2(2) . .
C23 C24 C25 116.8(2) . .
C30 C25 C26 118.7(3) . .
C30 C25 C24 120.2(2) . .
C26 C25 C24 121.2(2) . .
C27 C26 C25 120.3(3) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 120.2(3) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C29 C28 C27 121.4(3) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C30 118.8(3) . .
C28 C29 H29 120.6 . .
C30 C29 H29 120.6 . .
N3 C30 C29 120.5(3) . .
N3 C30 C25 118.9(2) . .
C29 C30 C25 120.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O9 2.3120(17) 4_566
Sm1 O4 2.3817(17) 3_556
Sm1 O2 2.4314(17) 1_554
Sm1 O1 2.4535(17) 3_557
Sm1 O3 2.4622(17) .
Sm1 O10 2.462(2) .
Sm1 O7 2.4724(17) .
Sm1 O5 2.4749(18) .
O1 C1 1.249(3) .
O1 Sm1 2.4535(17) 3_557
N1 C2 1.341(3) .
N1 C10 1.367(3) .
N1 H1 0.83(3) .
C1 O2 1.254(3) .
C1 C2 1.527(3) .
O2 Sm1 2.4314(17) 1_556
N2 C12 1.346(3) .
N2 C20 1.372(3) .
N2 H2 0.74(3) .
C2 C3 1.372(3) .
O3 C4 1.284(3) .
N3 C22 1.336(3) .
N3 C30 1.374(3) .
N3 H4 0.86(3) .
C3 C4 1.417(3) .
C3 H3 0.9300 .
O4 C11 1.250(3) .
O4 Sm1 2.3817(17) 3_556
C4 C5 1.444(3) .
O5 C11 1.252(3) .
C5 C6 1.408(3) .
C5 C10 1.408(3) .
O6 C14 1.264(3) .
C6 C7 1.362(4) .
C6 H6 0.9300 .
O7 C21 1.254(3) .
C7 C8 1.409(4) .
C7 H7 0.9300 .
O8 C21 1.248(3) .
C8 C9 1.367(4) .
C8 H8 0.9300 .
O9 C24 1.265(3) .
O9 Sm1 2.3120(17) 4_565
C9 C10 1.409(3) .
C9 H9 0.9300 .
O10 H10B 0.74(3) .
O10 H10A 0.84(3) .
O11 H11B 0.74(3) .
O11 H11A 0.80(4) .
C11 C12 1.509(3) .
C12 C13 1.361(3) .
C13 C14 1.421(4) .
C13 H13 0.9300 .
C14 C15 1.457(4) .
C15 C20 1.405(4) .
C15 C16 1.408(4) .
C16 C17 1.369(4) .
C16 H16 0.9300 .
C17 C18 1.396(5) .
C17 H17 0.9300 .
C18 C19 1.361(4) .
C18 H18 0.9300 .
C19 C20 1.410(4) .
C19 H19 0.9300 .
C21 C22 1.517(3) .
C22 C23 1.367(3) .
C23 C24 1.423(3) .
C23 H23 0.9300 .
C24 C25 1.438(3) .
C25 C30 1.405(4) .
C25 C26 1.411(4) .
C26 C27 1.361(5) .
C26 H26 0.9300 .
C27 C28 1.397(5) .
C27 H27 0.9300 .
C28 C29 1.366(5) .
C28 H28 0.9300 .
C29 C30 1.402(4) .
C29 H29 0.9300 .
