#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179415 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/12/4331275.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_4331275
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            'C12 H10 Gd N O9'
_chemical_formula_weight         469.46
_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                 104.322(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8436(16)
_cell_length_b                   11.760(2)
_cell_length_c                   14.978(3)
_cell_measurement_reflns_used    4177
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      2.2292
_cell_volume                     1338.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  Saturn724+_(2x2_bin_mode)
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9585
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    5.007
_exptl_absorpt_correction_T_max  0.5205
_exptl_absorpt_correction_T_min  0.4342
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0159
_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)+(0.0224P)²+0.2642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                2813
_reflns_number_total             2976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301261g_si_002_13.cif
_cod_data_source_block           complex13_Gd
_cod_original_cell_volume        1338.7(5)
_cod_database_code               4331275
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 0.478646(12) 0.895198(8) 0.175787(7) 0.00561(5) Uani 1 1 d .
O1 O 0.5089(2) 1.01980(14) 0.30659(11) 0.0125(3) Uani 1 1 d .
N1 N 1.1825(2) 0.81889(16) 0.46652(12) 0.0100(4) Uani 1 1 d .
H1 H 1.2707 0.8056 0.5146 0.012 Uiso 1 1 calc R
C1 C 0.5256(3) 1.12388(18) 0.29784(16) 0.0076(4) Uani 1 1 d .
O2 O 0.5011(2) 1.09489(12) 0.13739(11) 0.0112(3) Uani 1 1 d .
C2 C 0.5186(3) 1.17007(18) 0.19990(15) 0.0088(4) Uani 1 1 d .
O3 O 0.5491(2) 1.19761(13) 0.36115(10) 0.0099(3) Uani 1 1 d .
C3 C 0.8969(3) 0.85742(19) 0.31494(15) 0.0093(4) Uani 1 1 d .
O4 O 0.5299(2) 1.27466(13) 0.19111(11) 0.0118(3) Uani 1 1 d .
C4 C 1.0033(3) 0.95115(19) 0.36206(14) 0.0093(4) Uani 1 1 d .
O5 O 0.7699(2) 0.87514(13) 0.24522(11) 0.0124(3) Uani 1 1 d .
C5 C 0.9685(3) 1.0651(2) 0.33264(16) 0.0122(4) Uani 1 1 d .
H5 H 0.8736 1.0816 0.2812 0.015 Uiso 1 1 calc R
O6 O 1.08630(19) 0.52912(13) 0.41440(10) 0.0123(3) Uani 1 1 d .
C6 C 1.0718(3) 1.1518(2) 0.37833(16) 0.0146(5) Uani 1 1 d .
H6 H 1.0479 1.2281 0.3583 0.018 Uiso 1 1 calc R
O7 O 1.2680(2) 0.61272(12) 0.53454(11) 0.0109(3) Uani 1 1 d .
C7 C 1.2123(3) 1.1282(2) 0.45447(16) 0.0143(5) Uani 1 1 d .
H7 H 1.2822 1.1889 0.4857 0.017 Uiso 1 1 calc R
O8 O 0.6302(2) 0.88612(12) 0.05503(11) 0.0105(3) Uani 1 1 d .
C8 C 1.2500(3) 1.01863(19) 0.48447(15) 0.0119(4) Uani 1 1 d .
H8 H 1.3454 1.0034 0.5361 0.014 Uiso 1 1 calc R
O9 O 0.1913(2) 0.92809(16) 0.19970(12) 0.0182(4) Uani 1 1 d .
C9 C 1.1457(3) 0.92905(19) 0.43785(15) 0.0098(4) Uani 1 1 d .
C10 C 1.0878(3) 0.73083(19) 0.42327(15) 0.0097(4) Uani 1 1 d .
C11 C 0.9466(3) 0.74670(19) 0.34946(15) 0.0101(4) Uani 1 1 d .
H11 H 0.8811 0.6828 0.3210 0.012 Uiso 1 1 calc R
C12 C 1.1505(3) 0.61370(17) 0.46054(15) 0.0087(4) Uani 1 1 d .
H9A H 0.1013 0.9594 0.1633 0.032(9) Uiso 1 1 d R
H8B H 0.7395 0.9213 0.0691 0.079(15) Uiso 1 1 d R
H8A H 0.5735 0.8754 -0.0029 0.036(10) 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'
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'
Gd Gd -0.1653 3.9035 '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
O5 Gd1 O7 144.35(6) . 4_475
O5 Gd1 O3 91.64(5) . 2_645
O7 Gd1 O3 75.43(5) 4_475 2_645
O5 Gd1 O9 145.31(6) . .
O7 Gd1 O9 70.27(6) 4_475 .
O3 Gd1 O9 99.01(6) 2_645 .
O5 Gd1 O8 73.23(6) . .
O7 Gd1 O8 71.80(6) 4_475 .
O3 Gd1 O8 79.37(5) 2_645 .
O9 Gd1 O8 141.11(6) . .
O5 Gd1 O1 78.80(5) . .
O7 Gd1 O1 131.60(5) 4_475 .
O3 Gd1 O1 139.94(5) 2_645 .
O9 Gd1 O1 71.82(6) . .
O8 Gd1 O1 132.22(5) . .
O5 Gd1 O2 94.87(6) . .
O7 Gd1 O2 84.32(5) 4_475 .
O3 Gd1 O2 153.18(5) 2_645 .
O9 Gd1 O2 90.30(6) . .
O8 Gd1 O2 77.68(5) . .
O1 Gd1 O2 66.88(5) . .
O5 Gd1 O4 78.20(6) . 2_645
O7 Gd1 O4 123.67(6) 4_475 2_645
O3 Gd1 O4 66.90(5) 2_645 2_645
O9 Gd1 O4 75.94(6) . 2_645
O8 Gd1 O4 134.65(5) . 2_645
O1 Gd1 O4 73.07(6) . 2_645
O2 Gd1 O4 139.92(5) . 2_645
C1 O1 Gd1 120.35(14) . .
C10 N1 C9 121.86(19) . .
C10 N1 H1 119.1 . .
C9 N1 H1 119.1 . .
O1 C1 O3 126.6(2) . .
O1 C1 C2 117.7(2) . .
O3 C1 C2 115.67(19) . .
C2 O2 Gd1 119.89(14) . .
O4 C2 O2 127.5(2) . .
O4 C2 C1 117.37(19) . .
O2 C2 C1 115.15(19) . .
C1 O3 Gd1 120.40(14) . 2_655
O5 C3 C11 122.6(2) . .
O5 C3 C4 120.9(2) . .
C11 C3 C4 116.4(2) . .
C2 O4 Gd1 117.87(13) . 2_655
C9 C4 C5 118.7(2) . .
C9 C4 C3 119.8(2) . .
C5 C4 C3 121.5(2) . .
C3 O5 Gd1 152.55(14) . .
C6 C5 C4 120.2(2) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 120.3(2) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C12 O7 Gd1 177.15(14) . 4_676
C8 C7 C6 121.0(2) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
Gd1 O8 H8B 114.3 . .
Gd1 O8 H8A 121.7 . .
H8B O8 H8A 120.0 . .
C7 C8 C9 119.2(2) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
Gd1 O9 H9A 128.9 . .
N1 C9 C4 119.4(2) . .
N1 C9 C8 119.9(2) . .
C4 C9 C8 120.7(2) . .
N1 C10 C11 121.6(2) . .
N1 C10 C12 115.52(19) . .
C11 C10 C12 122.9(2) . .
C10 C11 C3 120.9(2) . .
C10 C11 H11 119.6 . .
C3 C11 H11 119.6 . .
O6 C12 O7 126.26(19) . .
O6 C12 C10 118.05(19) . .
O7 C12 C10 115.65(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O5 2.2763(17) .
Gd1 O7 2.3420(16) 4_475
Gd1 O3 2.3861(16) 2_645
Gd1 O9 2.3994(16) .
Gd1 O8 2.3998(16) .
Gd1 O1 2.4108(16) .
Gd1 O2 2.4346(15) .
Gd1 O4 2.4606(16) 2_645
O1 C1 1.241(3) .
N1 C10 1.344(3) .
N1 C9 1.373(3) .
N1 H1 0.8800 .
C1 O3 1.264(3) .
C1 C2 1.552(3) .
O2 C2 1.270(3) .
C2 O4 1.242(3) .
O3 Gd1 2.3861(16) 2_655
C3 O5 1.269(3) .
C3 C11 1.420(3) .
C3 C4 1.455(3) .
O4 Gd1 2.4606(15) 2_655
C4 C9 1.406(3) .
C4 C5 1.416(3) .
C5 C6 1.375(3) .
C5 H5 0.9500 .
O6 C12 1.244(3) .
C6 C7 1.404(3) .
C6 H6 0.9500 .
O7 C12 1.254(3) .
O7 Gd1 2.3420(16) 4_676
C7 C8 1.372(3) .
C7 H7 0.9500 .
O8 H8B 0.9280 .
O8 H8A 0.8802 .
C8 C9 1.409(3) .
C8 H8 0.9500 .
O9 H9A 0.8613 .
C10 C11 1.371(3) .
C10 C12 1.521(3) .
C11 H11 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8B O6 0.93 1.84 2.735(2) 162.5 2_755
O8 H8A O2 0.88 1.99 2.819(2) 157.7 3_675
O9 H9A O6 0.86 1.83 2.689(2) 178.5 2_655
