#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:00:42 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/87/1548774.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_1548774
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 Dy N O9'
_chemical_formula_weight         565.84
_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
;
2016-10-12 deposited with the CCDC.
2018-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                111.858(7)
_cell_angle_beta                 91.543(5)
_cell_angle_gamma                98.856(6)
_cell_formula_units_Z            2
_cell_length_a                   5.9650(4)
_cell_length_b                   13.6324(11)
_cell_length_c                   13.7320(9)
_cell_measurement_reflns_used    2346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5810
_cell_measurement_theta_min      6.8940
_cell_volume                     1019.69(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       4
_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            6067
_diffrn_reflns_theta_full        67.24
_diffrn_reflns_theta_max         67.24
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    20.070
_exptl_absorpt_correction_T_max  0.3340
_exptl_absorpt_correction_T_min  0.2966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   wswsw
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.547
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3650
_refine_ls_number_restraints     1181
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1015P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                2990
_reflns_number_total             3650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02966g2.cif
_cod_data_source_block           exp_7481
_cod_depositor_comments
'Adding full bibliography for 1548771--1548775.cif.'
_cod_original_cell_volume        1019.69(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548774
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
C18 C 0.304(5) 0.1177(19) 0.111(3) 0.242(14) Uani 1 1 d DU . .
H18A H 0.4013 0.1145 0.1662 0.364 Uiso 1 1 calc R . .
H18B H 0.3945 0.1261 0.0568 0.364 Uiso 1 1 calc R . .
H18C H 0.1942 0.0526 0.0817 0.364 Uiso 1 1 calc R . .
Dy1 Dy 0.55387(8) 0.43686(4) 0.33765(4) 0.0290(2) Uani 1 1 d U . .
O1 O 0.8270(12) 0.6006(5) 0.3942(5) 0.0382(13) Uani 1 1 d U . .
O2 O 0.6534(11) 0.5901(5) 0.5291(5) 0.0350(13) Uani 1 1 d U . .
O3 O 1.1619(10) 0.6156(5) 0.5771(5) 0.0329(13) Uani 1 1 d U . .
O4 O 1.3951(12) 0.7491(5) 0.6973(5) 0.0432(15) Uani 1 1 d U . .
O5 O 0.5792(11) 0.4908(6) 0.1878(5) 0.0399(14) Uani 1 1 d U . .
O6 O 0.8289(11) 0.3951(6) 0.2053(5) 0.0398(14) Uani 1 1 d U . .
O7 O 0.2188(12) 0.3219(5) 0.2247(5) 0.0424(15) Uani 1 1 d DU . .
H7A H 0.3347 0.3540 0.2117 0.064 Uiso 1 1 d R . .
O8 O 0.2845(11) 0.5491(5) 0.3586(5) 0.0390(15) Uani 1 1 d U . .
H8B H 0.2559 0.5734 0.4227 0.058 Uiso 1 1 d R . .
H8C H 0.3376 0.6011 0.3411 0.058 Uiso 1 1 d R . .
C1 C 0.7931(16) 0.6437(7) 0.4911(7) 0.0312(16) Uani 1 1 d U . .
C2 C 0.8840(16) 0.7568(7) 0.5516(7) 0.0335(16) Uani 1 1 d U A .
C3 C 1.0909(18) 0.7932(8) 0.6158(7) 0.0396(18) Uani 1 1 d U . .
C4 C 1.165(2) 0.9035(8) 0.6690(9) 0.050(2) Uani 1 1 d U A .
H4 H 1.2996 0.9280 0.7132 0.060 Uiso 1 1 calc R . .
C5 C 1.043(2) 0.9768(9) 0.6572(10) 0.056(2) Uani 1 1 d U . .
H5 H 1.0952 1.0501 0.6920 0.068 Uiso 0.471(8) 1 calc PR A 2
C6 C 0.840(2) 0.9395(9) 0.5926(9) 0.051(2) Uani 1 1 d U A .
H6 H 0.7550 0.9882 0.5850 0.061 Uiso 0.529(8) 1 calc PR A 1
C7 C 0.7649(19) 0.8316(8) 0.5400(8) 0.0440(19) Uani 1 1 d U . .
H7 H 0.6307 0.8083 0.4956 0.053 Uiso 1 1 calc R A .
O9 O 1.093(3) 1.0884(11) 0.7156(12) 0.055(3) Uani 0.529(8) 1 d PU A 1
C8 C 0.928(2) 1.1531(11) 0.7446(12) 0.051(3) Uani 0.529(8) 1 d PDU A 1
C9 C 0.936(2) 1.2328(11) 0.7062(11) 0.048(3) Uani 0.529(8) 1 d PDU A 1
H9 H 1.0517 1.2431 0.6649 0.058 Uiso 0.529(8) 1 calc PR A 1
N1 N 0.774(2) 1.2975(10) 0.7286(11) 0.049(3) Uani 0.529(8) 1 d PDU A 1
C10 C 0.605(2) 1.2818(12) 0.7894(13) 0.053(3) Uani 0.529(8) 1 d PDU A 1
H10 H 0.4952 1.3257 0.8047 0.064 Uiso 0.529(8) 1 calc PR A 1
C11 C 0.597(2) 1.2020(13) 0.8278(13) 0.055(3) Uani 0.529(8) 1 d PDU A 1
H11 H 0.4809 1.1915 0.8688 0.066 Uiso 0.529(8) 1 calc PR A 1
C12 C 0.759(3) 1.1376(11) 0.8057(12) 0.053(3) Uani 0.529(8) 1 d PDU A 1
H12 H 0.7547 1.0836 0.8321 0.063 Uiso 0.529(8) 1 calc PR A 1
N1' N 0.697(4) 1.2859(18) 0.7053(18) 0.052(3) Uani 0.471(8) 1 d PU A 2
C8' C 0.738(4) 1.1099(18) 0.6646(19) 0.049(3) Uani 0.471(8) 1 d PU A 2
C9' C 0.739(4) 1.2001(17) 0.6421(19) 0.047(3) Uani 0.471(8) 1 d PU A 2
H9' H 0.7742 1.1965 0.5754 0.056 Uiso 0.471(8) 1 calc PR A 2
C12' C 0.697(4) 1.113(2) 0.765(2) 0.053(3) Uani 0.471(8) 1 d PU A 2
H12' H 0.6794 1.0513 0.7797 0.063 Uiso 0.471(8) 1 calc PR A 2
O9' O 0.749(3) 1.0153(13) 0.5820(13) 0.053(3) Uani 0.471(8) 1 d PU A 2
C11' C 0.683(5) 1.217(2) 0.845(2) 0.053(3) Uani 0.471(8) 1 d PU A 2
H11' H 0.6718 1.2289 0.9155 0.064 Uiso 0.471(8) 1 calc PR A 2
C10' C 0.686(5) 1.297(2) 0.806(2) 0.051(3) Uani 0.471(8) 1 d PU A 2
H10' H 0.6807 1.3651 0.8550 0.061 Uiso 0.471(8) 1 calc PR A 2
C13 C 0.7611(17) 0.4539(8) 0.1605(7) 0.0369(19) Uani 1 1 d U . .
C14 C 0.8848(17) 0.4777(8) 0.0777(7) 0.0366(19) Uani 1 1 d U . .
C15 C 0.8091(18) 0.5436(9) 0.0352(7) 0.042(2) Uani 1 1 d U . .
H15 H 0.6808 0.5733 0.0587 0.051 Uiso 1 1 calc R . .
C16 C 0.9221(18) 0.5671(9) -0.0434(8) 0.042(2) Uani 1 1 d U . .
H16 H 0.8695 0.6119 -0.0725 0.050 Uiso 1 1 calc R . .
C17 C 1.2247(17) 0.7162(8) 0.6309(7) 0.0365(17) Uani 1 1 d U . .
C19 C 0.181(3) 0.2133(10) 0.1558(16) 0.123(6) Uani 1 1 d DU . .
H19A H 0.1153 0.2169 0.0920 0.147 Uiso 1 1 calc R . .
H19B H 0.0532 0.1832 0.1843 0.147 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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
O8 Dy1 O2 77.0(2) . 2_666
O8 Dy1 O3 146.1(2) . 2_766
O2 Dy1 O3 81.0(2) 2_666 2_766
O8 Dy1 O1 84.6(2) . .
O2 Dy1 O1 114.8(2) 2_666 .
O3 Dy1 O1 81.7(2) 2_766 .
O8 Dy1 O5 75.3(2) . .
O2 Dy1 O5 150.0(2) 2_666 .
O3 Dy1 O5 129.0(2) 2_766 .
O1 Dy1 O5 73.7(2) . .
O8 Dy1 O7 75.2(2) . .
O2 Dy1 O7 83.0(2) 2_666 .
O3 Dy1 O7 127.2(2) 2_766 .
O1 Dy1 O7 149.4(2) . .
O5 Dy1 O7 79.1(2) . .
O8 Dy1 O6 128.4(2) . .
O2 Dy1 O6 154.1(2) 2_666 .
O3 Dy1 O6 78.2(2) 2_766 .
O1 Dy1 O6 77.3(2) . .
O5 Dy1 O6 53.3(2) . .
O7 Dy1 O6 97.4(2) . .
O8 Dy1 O4 144.3(2) . 2_766
O2 Dy1 O4 81.6(2) 2_666 2_766
O3 Dy1 O4 53.9(2) 2_766 2_766
O1 Dy1 O4 130.6(2) . 2_766
O5 Dy1 O4 115.7(2) . 2_766
O7 Dy1 O4 74.1(2) . 2_766
O6 Dy1 O4 73.6(2) . 2_766
O8 Dy1 O2 73.5(2) . .
O2 Dy1 O2 64.0(2) 2_666 .
O3 Dy1 O2 73.8(2) 2_766 .
O1 Dy1 O2 50.87(19) . .
O5 Dy1 O2 117.6(2) . .
O7 Dy1 O2 138.5(2) . .
O6 Dy1 O2 123.4(2) . .
O4 Dy1 O2 121.2(2) 2_766 .
O8 Dy1 C17 157.8(2) . 2_766
O2 Dy1 C17 80.9(2) 2_666 2_766
O3 Dy1 C17 27.2(2) 2_766 2_766
O1 Dy1 C17 106.5(3) . 2_766
O5 Dy1 C17 125.9(2) . 2_766
O7 Dy1 C17 100.5(3) . 2_766
O6 Dy1 C17 73.5(2) . 2_766
O4 Dy1 C17 26.7(3) 2_766 2_766
O2 Dy1 C17 98.3(2) . 2_766
O8 Dy1 C13 101.5(3) . .
O2 Dy1 C13 173.4(3) 2_666 .
O3 Dy1 C13 103.0(3) 2_766 .
O1 Dy1 C13 71.1(2) . .
O5 Dy1 C13 26.7(3) . .
O7 Dy1 C13 90.5(3) . .
O6 Dy1 C13 26.9(2) . .
O4 Dy1 C13 96.5(2) 2_766 .
O2 Dy1 C13 122.0(2) . .
C17 Dy1 C13 100.3(3) 2_766 .
O8 Dy1 C1 76.8(2) . .
O2 Dy1 C1 89.7(2) 2_666 .
O3 Dy1 C1 77.7(2) 2_766 .
O1 Dy1 C1 25.2(2) . .
O5 Dy1 C1 95.0(2) . .
O7 Dy1 C1 152.0(2) . .
O6 Dy1 C1 100.8(2) . .
O4 Dy1 C1 131.6(2) 2_766 .
O2 Dy1 C1 25.7(2) . .
C17 Dy1 C1 105.0(3) 2_766 .
C13 Dy1 C1 96.2(2) . .
C1 O1 Dy1 101.5(5) . .
C1 O2 Dy1 154.6(6) . 2_666
C1 O2 Dy1 89.2(5) . .
Dy1 O2 Dy1 116.0(2) 2_666 .
C17 O3 Dy1 94.6(5) . 2_766
C17 O4 Dy1 91.1(6) . 2_766
C13 O5 Dy1 94.3(5) . .
C13 O6 Dy1 93.3(5) . .
C19 O7 Dy1 131.4(10) . .
O2 C1 O1 118.2(8) . .
O2 C1 C2 120.8(8) . .
O1 C1 C2 120.3(8) . .
O2 C1 Dy1 65.1(5) . .
O1 C1 Dy1 53.3(5) . .
C2 C1 Dy1 166.2(6) . .
C7 C2 C3 118.8(9) . .
C7 C2 C1 117.6(9) . .
C3 C2 C1 123.5(8) . .
C4 C3 C2 119.0(9) . .
C4 C3 C17 120.1(10) . .
C2 C3 C17 120.8(9) . .
C5 C4 C3 121.3(11) . .
C4 C5 C6 118.8(11) . .
C4 C5 O9 124.9(13) . .
C6 C5 O9 115.8(12) . .
O9' C6 C7 125.8(13) . .
O9' C6 C5 113.3(12) . .
C7 C6 C5 120.7(10) . .
C6 C7 C2 121.3(11) . .
C8 O9 C5 123.8(14) . .
C9 C8 C12 120.3(7) . .
C9 C8 O9 116.8(12) . .
C12 C8 O9 122.9(12) . .
C8 C9 N1 120.0(7) . .
C10 N1 C9 119.7(7) . .
N1 C10 C11 120.4(7) . .
C10 C11 C12 119.9(7) . .
C8 C12 C11 119.7(7) . .
C9' N1' C10' 118(2) . .
C9' C8' O9' 118(2) . .
C9' C8' C12' 120(2) . .
O9' C8' C12' 122(2) . .
N1' C9' C8' 124(2) . .
C8' C12' C11' 117(2) . .
C6 O9' C8' 123.1(17) . .
C10' C11' C12' 114(2) . .
N1' C10' C11' 127(2) . .
O5 C13 O6 118.1(8) . .
O5 C13 C14 119.9(9) . .
O6 C13 C14 122.0(8) . .
O5 C13 Dy1 59.0(4) . .
O6 C13 Dy1 59.9(4) . .
C14 C13 Dy1 172.1(7) . .
C15 C14 C16 120.3(8) . 2_765
C15 C14 C13 119.5(9) . .
C16 C14 C13 120.2(9) 2_765 .
C14 C15 C16 120.7(9) . .
C15 C16 C14 119.0(9) . 2_765
O4 C17 O3 120.3(9) . .
O4 C17 C3 120.2(9) . .
O3 C17 C3 119.4(9) . .
O4 C17 Dy1 62.2(5) . 2_766
O3 C17 Dy1 58.2(5) . 2_766
C3 C17 Dy1 175.7(7) . 2_766
O7 C19 C18 141.5(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C18 C19 1.529(9) .
Dy1 O8 2.337(6) .
Dy1 O2 2.344(6) 2_666
Dy1 O3 2.376(6) 2_766
Dy1 O1 2.400(7) .
Dy1 O5 2.430(6) .
Dy1 O7 2.432(7) .
Dy1 O6 2.449(6) .
Dy1 O4 2.467(7) 2_766
Dy1 O2 2.660(6) .
Dy1 C17 2.788(9) 2_766
Dy1 C13 2.827(8) .
Dy1 C1 2.933(9) .
O1 C1 1.275(10) .
O2 C1 1.273(10) .
O2 Dy1 2.344(6) 2_666
O3 C17 1.280(11) .
O3 Dy1 2.376(6) 2_766
O4 C17 1.254(12) .
O4 Dy1 2.467(7) 2_766
O5 C13 1.273(11) .
O6 C13 1.279(11) .
O7 C19 1.408(8) .
C1 C2 1.458(13) .
C2 C7 1.381(13) .
C2 C3 1.406(14) .
C3 C4 1.397(14) .
C3 C17 1.481(13) .
C4 C5 1.376(16) .
C5 C6 1.386(16) .
C5 O9 1.408(17) .
C6 O9' 1.292(18) .
C6 C7 1.369(15) .
O9 C8 1.387(18) .
C8 C9 1.369(8) .
C8 C12 1.370(8) .
C9 N1 1.372(8) .
N1 C10 1.369(8) .
C10 C11 1.370(8) .
C11 C12 1.373(8) .
N1' C9' 1.24(3) .
N1' C10' 1.34(3) .
C8' C9' 1.37(3) .
C8' O9' 1.38(3) .
C8' C12' 1.39(3) .
C12' C11' 1.46(3) .
C11' C10' 1.37(4) .
C13 C14 1.481(11) .
C14 C15 1.360(13) .
C14 C16 1.398(14) 2_765
C15 C16 1.397(13) .
C16 C14 1.398(14) 2_765
C17 Dy1 2.788(9) 2_766
