#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:00:42 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/87/1548772.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_1548772
loop_
_publ_author_name
'Zhang, Xiaolei'
'Zhan, Zhiying'
'Liang, Xiaoyu'
'Chen, Chen'
'Liu, Xiaoli'
'Jia, YueJiao'
'Hu, Ming'
_publ_section_title
;
 Lanthanide-MOFs constructed from mixed dicarboxylate ligands as selective
 multi-responsive luminescent sensors.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3272
_journal_page_last               3282
_journal_paper_doi               10.1039/c7dt02966g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C19 H17 Gd N O9'
_chemical_formula_weight         560.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-22 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                112.299(2)
_cell_angle_beta                 91.789(2)
_cell_angle_gamma                98.976(2)
_cell_formula_units_Z            2
_cell_length_a                   6.0069(10)
_cell_length_b                   13.694(2)
_cell_length_c                   13.732(2)
_cell_measurement_reflns_used    1038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7010
_cell_measurement_theta_min      7.7940
_cell_volume                     1027.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11033
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.6568
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_process_details   asASas
_exptl_crystal_colour            'pale yellow '
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     1116
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0303
_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)+(0.0482P)²+1.5718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                3369
_reflns_number_total             3622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02966g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1548771--1548775.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.197(3) 0.7870(7) 0.7076(8) 0.063(3) Uani 0.449(6) 1 d PDU A 1
N1' N 0.2768(17) 0.7976(7) 0.7290(8) 0.058(3) Uani 0.551(6) 1 d PDU A 2
O1 O -0.3284(6) 0.1076(3) 0.7977(3) 0.0386(8) Uani 1 1 d U B .
O2 O -0.0761(6) 0.0136(3) 0.8159(3) 0.0424(9) Uani 1 1 d U B .
O3 O 0.2170(6) -0.0494(3) 0.6416(3) 0.0412(8) Uani 1 1 d U B .
H3B H 0.1488 -0.1124 0.6309 0.062 Uiso 1 1 d R . .
H3C H 0.3086 -0.0258 0.6972 0.062 Uiso 1 1 d R . .
O4 O 0.2791(7) 0.1806(3) 0.7756(3) 0.0433(9) Uani 1 1 d U B .
O5 O 0.1548(5) 0.0906(3) 0.5273(3) 0.0336(7) Uani 1 1 d U . .
O6 O 0.3296(6) 0.1028(3) 0.3941(3) 0.0377(8) Uani 1 1 d U . .
O7 O 0.6598(6) 0.1189(3) 0.5766(3) 0.0346(7) Uani 1 1 d U . .
O8 O 0.8945(6) 0.2511(3) 0.6981(3) 0.0443(9) Uani 1 1 d U . .
O9 O 0.2510(18) 0.5160(7) 0.5825(8) 0.062(2) Uani 0.449(6) 1 d PU A 1
O9' O 0.5896(15) 0.5874(6) 0.7167(7) 0.065(2) Uani 0.551(6) 1 d PU A 2
C1 C -0.2559(8) 0.0498(4) 0.8412(4) 0.0333(10) Uani 1 1 d U . .
C2 C -0.3830(8) 0.0245(4) 0.9233(4) 0.0321(10) Uani 1 1 d U . .
C3 C -0.3102(9) -0.0440(5) 0.9657(4) 0.0420(12) Uani 1 1 d U . .
H3 H -0.1828 -0.0738 0.9429 0.050 Uiso 1 1 calc R . .
C4 C -0.4271(9) -0.0681(5) 1.0418(4) 0.0426(12) Uani 1 1 d U . .
H4 H -0.3773 -0.1140 1.0696 0.051 Uiso 1 1 calc R . .
C5 C 0.2915(8) 0.1433(4) 0.4888(4) 0.0297(9) Uani 1 1 d U . .
C6 C 0.3867(9) 0.2590(4) 0.5517(4) 0.0353(10) Uani 1 1 d U A .
C7 C 0.5882(9) 0.2959(4) 0.6175(4) 0.0382(11) Uani 1 1 d U . .
C8 C 0.6617(12) 0.4054(5) 0.6718(5) 0.0567(14) Uani 1 1 d U A .
H8 H 0.7963 0.4304 0.7160 0.068 Uiso 1 1 calc R . .
C9 C 0.5348(13) 0.4785(5) 0.6605(6) 0.0649(15) Uani 1 1 d U . .
H9 H 0.5835 0.5518 0.6978 0.078 Uiso 0.449(6) 1 calc PR A 1
C10 C 0.3399(12) 0.4418(5) 0.5947(5) 0.0598(14) Uani 1 1 d U A .
H10 H 0.2567 0.4904 0.5863 0.072 Uiso 0.551(6) 1 calc PR A 2
C11 C 0.2634(10) 0.3324(4) 0.5399(5) 0.0465(12) Uani 1 1 d U . .
H11 H 0.1295 0.3082 0.4953 0.056 Uiso 1 1 calc R A .
C12 C 0.7231(8) 0.2173(4) 0.6310(4) 0.0346(10) Uani 1 1 d U . .
C13 C 0.232(2) 0.6062(7) 0.6649(7) 0.055(2) Uani 0.449(6) 1 d PDU A 1
C14 C 0.234(3) 0.6913(8) 0.6353(7) 0.057(2) Uani 0.449(6) 1 d PDU A 1
H14 H 0.2610 0.6841 0.5668 0.069 Uiso 0.449(6) 1 calc PR A 1
C16 C 0.1310(12) 0.7899(5) 0.8004(5) 0.0712(18) Uani 1 1 d DU . .
H16 H 0.0902 0.8530 0.8460 0.085 Uiso 1 1 d R A .
C17 C 0.1205(13) 0.7070(5) 0.8336(5) 0.0820(19) Uani 1 1 d DU A .
H17 H 0.0701 0.7122 0.8984 0.098 Uiso 1 1 d R . .
C18 C 0.187(3) 0.6140(8) 0.7644(9) 0.062(3) Uani 0.449(6) 1 d PDU A 1
H18 H 0.2012 0.5582 0.7857 0.074 Uiso 0.449(6) 1 calc PR A 1
C19 C 0.333(2) 0.2984(10) 0.8480(10) 0.136(4) Uani 1 1 d U . .
H19A H 0.3345 0.2990 0.9189 0.163 Uiso 1 1 d R B .
H19B H 0.4904 0.3203 0.8390 0.163 Uiso 1 1 d R . .
C20 C 0.218(4) 0.3984(14) 0.8527(15) 0.077(5) Uani 0.424(16) 1 d PU B 1
H20A H 0.1509 0.3851 0.7835 0.115 Uiso 0.424(16) 1 calc PR B 1
H20B H 0.3318 0.4624 0.8764 0.115 Uiso 0.424(16) 1 calc PR B 1
H20C H 0.1038 0.4074 0.9010 0.115 Uiso 0.424(16) 1 calc PR B 1
C13' C 0.4274(17) 0.6512(8) 0.7415(9) 0.057(2) Uani 0.551(6) 1 d PDU A 2
C14' C 0.4350(17) 0.7320(8) 0.7059(9) 0.057(2) Uani 0.551(6) 1 d PDU A 2
H14' H 0.5498 0.7428 0.6652 0.068 Uiso 0.551(6) 1 calc PR A 2
C18' C 0.264(2) 0.6370(8) 0.8054(11) 0.066(3) Uani 0.551(6) 1 d PDU A 2
H18' H 0.2544 0.5814 0.8292 0.080 Uiso 0.551(6) 1 d PR A 2
C20' C 0.195(5) 0.360(2) 0.9523(19) 0.197(11) Uani 0.576(16) 1 d PU B 2
H20D H 0.1230 0.3059 0.9751 0.295 Uiso 0.576(16) 1 d PR B 2
H20E H 0.3034 0.4116 1.0080 0.295 Uiso 0.576(16) 1 d PR B 2
H20F H 0.0828 0.3957 0.9355 0.295 Uiso 0.576(16) 1 d PR B 2
Gd1 Gd -0.05242(3) 0.064799(17) 0.663113(16) 0.02663(10) Uani 1 1 d U . .
H21 H 0.374(10) 0.155(5) 0.786(5) 0.040 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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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
C16 N1 C14 118.2(6) . .
C16 N1' C14' 117.9(6) . .
C1 O1 Gd1 91.8(3) . .
C1 O2 Gd1 93.7(3) . .
C19 O4 Gd1 134.0(5) . .
C5 O5 Gd1 154.8(3) . .
C5 O5 Gd1 89.5(3) . 2_556
Gd1 O5 Gd1 115.53(12) . 2_556
C5 O6 Gd1 99.2(3) . 2_556
C12 O7 Gd1 94.2(3) . 1_655
C12 O8 Gd1 91.3(3) . 1_655
C10 O9 C13 121.8(9) . .
C9 O9' C13' 121.9(9) . .
O2 C1 O1 120.4(4) . .
O2 C1 C2 119.4(4) . .
O1 C1 C2 120.2(4) . .
C4 C2 C3 119.0(4) 2_457 .
C4 C2 C1 121.2(4) 2_457 .
C3 C2 C1 119.8(4) . .
C4 C3 C2 120.2(5) . .
C2 C4 C3 120.8(5) 2_457 .
O6 C5 O5 120.4(4) . .
O6 C5 C6 118.7(4) . .
O5 C5 C6 120.4(4) . .
O6 C5 Gd1 55.8(2) . 2_556
O5 C5 Gd1 64.8(3) . 2_556
C6 C5 Gd1 167.3(3) . 2_556
C7 C6 C11 119.5(5) . .
C7 C6 C5 124.4(4) . .
C11 C6 C5 116.1(5) . .
C8 C7 C6 119.6(5) . .
C8 C7 C12 120.4(5) . .
C6 C7 C12 120.0(5) . .
C7 C8 C9 120.4(6) . .
C10 C9 O9' 116.7(6) . .
C10 C9 C8 119.7(6) . .
O9' C9 C8 123.6(7) . .
O9 C10 C9 113.9(7) . .
O9 C10 C11 125.1(8) . .
C9 C10 C11 120.7(6) . .
C10 C11 C6 120.1(6) . .
O7 C12 O8 121.3(4) . .
O7 C12 C7 119.2(5) . .
O8 C12 C7 119.5(5) . .
O7 C12 Gd1 59.3(2) . 1_655
O8 C12 Gd1 62.0(3) . 1_655
C7 C12 Gd1 175.7(3) . 1_655
O9 C13 C18 126.4(8) . .
O9 C13 C14 111.7(8) . .
C18 C13 C14 121.5(6) . .
N1 C14 C13 119.3(6) . .
N1 C16 N1' 22.4(8) . .
N1 C16 C17 124.8(5) . .
N1' C16 C17 119.7(5) . .
C18' C17 C16 122.4(5) . .
C18' C17 C18 27.7(8) . .
C16 C17 C18 116.4(5) . .
C13 C18 C17 119.1(6) . .
O4 C19 C20 131.5(11) . .
O4 C19 C20' 126.0(14) . .
C20 C19 C20' 59.8(13) . .
C14' C13' O9' 119.4(7) . .
C14' C13' C18' 120.0(6) . .
O9' C13' C18' 120.6(7) . .
C13' C14' N1' 121.3(6) . .
C17 C18' C13' 117.9(6) . .
O3 Gd1 O5 77.03(11) . .
O3 Gd1 O4 75.79(13) . .
O5 Gd1 O4 82.89(13) . .
O3 Gd1 O7 146.38(12) . 1_455
O5 Gd1 O7 80.96(11) . 1_455
O4 Gd1 O7 126.30(12) . 1_455
O3 Gd1 O6 84.06(13) . 2_556
O5 Gd1 O6 115.00(11) . 2_556
O4 Gd1 O6 149.39(13) . 2_556
O7 Gd1 O6 82.59(12) 1_455 2_556
O3 Gd1 O2 75.59(12) . .
O5 Gd1 O2 150.14(11) . .
O4 Gd1 O2 79.07(13) . .
O7 Gd1 O2 128.88(11) 1_455 .
O6 Gd1 O2 73.70(12) 2_556 .
O3 Gd1 O8 145.01(13) . 1_455
O5 Gd1 O8 81.88(12) . 1_455
O4 Gd1 O8 74.13(13) . 1_455
O7 Gd1 O8 53.06(11) 1_455 1_455
O6 Gd1 O8 130.49(12) 2_556 1_455
O2 Gd1 O8 115.19(13) . 1_455
O3 Gd1 O1 128.21(11) . .
O5 Gd1 O1 154.23(11) . .
O4 Gd1 O1 97.45(13) . .
O7 Gd1 O1 78.17(11) 1_455 .
O6 Gd1 O1 77.11(12) 2_556 .
O2 Gd1 O1 52.94(11) . .
O8 Gd1 O1 73.55(12) 1_455 .
O3 Gd1 O5 73.04(12) . 2_556
O5 Gd1 O5 64.47(13) . 2_556
O4 Gd1 O5 138.82(11) . 2_556
O7 Gd1 O5 74.64(11) 1_455 2_556
O6 Gd1 O5 50.53(10) 2_556 2_556
O2 Gd1 O5 117.42(12) . 2_556
O8 Gd1 O5 121.62(11) 1_455 2_556
O1 Gd1 O5 122.95(11) . 2_556
O3 Gd1 C12 158.17(13) . 1_455
O5 Gd1 C12 81.17(12) . 1_455
O4 Gd1 C12 100.48(14) . 1_455
O7 Gd1 C12 26.45(13) 1_455 1_455
O6 Gd1 C12 106.50(14) 2_556 1_455
O2 Gd1 C12 125.35(12) . 1_455
O8 Gd1 C12 26.63(13) 1_455 1_455
O1 Gd1 C12 73.41(12) . 1_455
O5 Gd1 C12 98.60(13) 2_556 1_455
O3 Gd1 C5 76.22(13) . 2_556
O5 Gd1 C5 90.08(12) . 2_556
O4 Gd1 C5 151.99(13) . 2_556
O7 Gd1 C5 78.74(12) 1_455 2_556
O6 Gd1 C5 24.94(11) 2_556 2_556
O2 Gd1 C5 94.77(13) . 2_556
O8 Gd1 C5 131.78(12) 1_455 2_556
O1 Gd1 C5 100.41(12) . 2_556
O5 Gd1 C5 25.64(11) 2_556 2_556
C12 Gd1 C5 105.19(14) 1_455 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C16 1.334(7) .
N1 C14 1.368(8) .
N1' C16 1.358(7) .
N1' C14' 1.371(7) .
O1 C1 1.275(6) .
O1 Gd1 2.486(3) .
O2 C1 1.262(6) .
O2 Gd1 2.453(3) .
O3 Gd1 2.371(3) .
O4 C19 1.515(12) .
O4 Gd1 2.414(4) .
O5 C5 1.266(5) .
O5 Gd1 2.380(3) .
O5 Gd1 2.648(3) 2_556
O6 C5 1.250(6) .
O6 Gd1 2.452(3) 2_556
O7 C12 1.257(6) .
O7 Gd1 2.426(3) 1_655
O8 C12 1.262(6) .
O8 Gd1 2.485(4) 1_655
O9 C10 1.279(10) .
O9 C13 1.346(13) .
O9' C9 1.373(10) .
O9' C13' 1.374(11) .
C1 C2 1.497(6) .
C2 C4 1.384(7) 2_457
C2 C3 1.392(7) .
C3 C4 1.389(7) .
C4 C2 1.384(7) 2_457
C5 C6 1.494(7) .
C5 Gd1 2.926(5) 2_556
C6 C7 1.389(8) .
C6 C11 1.391(7) .
C7 C8 1.387(8) .
C7 C12 1.505(7) .
C8 C9 1.398(9) .
C9 C10 1.358(10) .
C10 C11 1.389(8) .
C12 Gd1 2.813(5) 1_655
C13 C18 1.367(8) .
C13 C14 1.371(8) .
C16 C17 1.368(5) .
C17 C18' 1.345(7) .
C17 C18 1.397(7) .
C19 C20 1.61(2) .
C19 C20' 1.68(2) .
C13' C14' 1.365(7) .
C13' C18' 1.376(8) .
Gd1 O7 2.426(3) 1_455
Gd1 O6 2.452(4) 2_556
Gd1 O8 2.485(4) 1_455
Gd1 O5 2.648(3) 2_556
Gd1 C12 2.813(5) 1_455
Gd1 C5 2.926(5) 2_556
