#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:00:42 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229239 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/87/1548771.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_1548771
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 N O9 Sm'
_chemical_formula_weight         553.69
_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                112.682(16)
_cell_angle_beta                 97.805(15)
_cell_angle_gamma                92.550(12)
_cell_formula_units_Z            2
_cell_length_a                   6.0501(9)
_cell_length_b                   13.625(2)
_cell_length_c                   13.700(3)
_cell_measurement_reflns_used    796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.5620
_cell_measurement_theta_min      7.7600
_cell_volume                     1026.5(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 0.998
_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  0.0937
_diffrn_reflns_av_sigmaI/netI    0.1877
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6032
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    21.944
_exptl_absorpt_correction_T_max  0.2727
_exptl_absorpt_correction_T_min  0.2427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow '
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3684
_refine_ls_number_restraints     1197
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0790
_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)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                2310
_reflns_number_total             3684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02966g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1548771--1548775.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548771
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
Sm1 Sm 0.44904(13) 0.16566(6) 1.06863(6) 0.0353(2) Uani 1 1 d U . .
N1 N 0.254(4) -0.3085(18) 0.3601(17) 0.068(3) Uani 0.699(9) 1 d PU A 1
N1' N 0.350(8) -0.259(3) 0.392(3) 0.062(4) Uani 0.301(9) 1 d PDU A 2
O1 O 0.3517(15) -0.0235(7) 0.9114(7) 0.0393(19) Uani 1 1 d U . .
O2 O 0.1800(15) 0.1107(7) 0.8993(7) 0.0427(19) Uani 1 1 d U . .
O3 O -0.1536(14) -0.0747(7) 0.8792(7) 0.0385(19) Uani 1 1 d U . .
O4 O -0.3841(15) -0.1985(8) 0.7454(7) 0.044(2) Uani 1 1 d U . .
O5 O -0.078(3) -0.2179(13) 0.4111(12) 0.063(3) Uani 0.699(9) 1 d PU A 1
O6 O 0.4244(15) 0.3210(7) 1.0183(8) 0.044(2) Uani 1 1 d U . .
O7 O 0.1714(16) 0.3020(7) 1.1135(8) 0.046(2) Uani 1 1 d U . .
O8 O 0.7864(16) 0.2798(8) 1.1894(8) 0.046(2) Uani 1 1 d DU B .
H8A H 0.8358 0.3126 1.1539 0.056 Uiso 1 1 d R . .
O9 O 0.7272(15) 0.1446(8) 0.9537(8) 0.048(2) Uani 1 1 d U . .
H9A H 0.8478 0.1830 0.9903 0.072 Uiso 1 1 d R . .
H9B H 0.7520 0.0794 0.9275 0.072 Uiso 1 1 d R . .
O5' O 0.275(6) -0.078(3) 0.485(3) 0.058(3) Uani 0.301(9) 1 d PU A 2
C1 C 0.217(2) 0.0157(11) 0.8611(11) 0.037(2) Uani 1 1 d U . .
C2 C 0.131(2) -0.0469(12) 0.7435(11) 0.040(2) Uani 1 1 d U . .
C3 C 0.254(3) -0.0366(13) 0.6700(12) 0.051(3) Uani 1 1 d U A .
H3 H 0.3874 0.0087 0.6941 0.061 Uiso 1 1 calc R . .
C4 C 0.183(3) -0.0931(13) 0.5589(13) 0.055(3) Uani 1 1 d U . .
H4 H 0.2707 -0.0866 0.5107 0.067 Uiso 0.699(9) 1 d PR A 1
C5 C -0.017(3) -0.1575(14) 0.5220(13) 0.059(3) Uani 1 1 d U A .
H5 H -0.0664 -0.1928 0.4486 0.070 Uiso 0.301(9) 1 d PR A 2
C6 C -0.147(3) -0.1702(13) 0.5943(12) 0.053(3) Uani 1 1 d U . .
H6 H -0.2812 -0.2149 0.5696 0.064 Uiso 1 1 calc R A .
C7 C -0.074(2) -0.1163(12) 0.7008(11) 0.041(2) Uani 1 1 d U A .
C8 C -0.212(2) -0.1297(12) 0.7813(12) 0.040(2) Uani 1 1 d U . .
C9 C 0.091(4) -0.239(2) 0.3471(19) 0.058(3) Uani 0.699(9) 1 d PU A 1
C10 C 0.419(4) -0.330(2) 0.282(2) 0.064(4) Uani 0.699(9) 1 d PU A 1
H10 H 0.5316 -0.3739 0.2827 0.076 Uiso 0.699(9) 1 calc PR A 1
C11 C 0.398(4) -0.284(2) 0.2116(19) 0.059(4) Uani 0.699(9) 1 d PU A 1
H11 H 0.5061 -0.2923 0.1677 0.071 Uiso 0.699(9) 1 calc PR A 1
C12 C 0.238(7) -0.229(2) 0.2009(19) 0.054(3) Uani 0.699(9) 1 d PU A 1
H12 H 0.2279 -0.2037 0.1464 0.065 Uiso 0.699(9) 1 calc PR A 1
C13 C 0.086(4) -0.206(2) 0.2654(18) 0.059(3) Uani 0.699(9) 1 d PU A 1
H13 H -0.0285 -0.1661 0.2542 0.071 Uiso 0.699(9) 1 calc PR A 1
C14 C 0.242(2) 0.3446(11) 1.0555(11) 0.037(3) Uani 1 1 d U . .
C15 C 0.115(2) 0.4246(11) 1.0279(11) 0.035(3) Uani 1 1 d U . .
C16 C 0.189(2) 0.4657(11) 0.9567(12) 0.043(3) Uani 1 1 d U . .
H16 H 0.3170 0.4429 0.9275 0.052 Uiso 1 1 calc R . .
C17 C 0.074(2) 0.5395(11) 0.9297(12) 0.046(3) Uani 1 1 d U . .
H17 H 0.1249 0.5653 0.8822 0.056 Uiso 1 1 calc R . .
C18 C 0.817(4) 0.3628(18) 1.3028(15) 0.122(6) Uani 1 1 d DU . .
H18A H 0.9773 0.3846 1.3186 0.146 Uiso 1 1 d R B .
H18B H 0.7946 0.3199 1.3437 0.146 Uiso 1 1 d R . .
C19 C 0.728(7) 0.469(2) 1.363(3) 0.143(13) Uani 0.60(3) 1 d PDU B 1
H19A H 0.6755 0.5004 1.3127 0.215 Uiso 0.60(3) 1 calc PR B 1
H19B H 0.8466 0.5173 1.4160 0.215 Uiso 0.60(3) 1 calc PR B 1
H19C H 0.6071 0.4575 1.3966 0.215 Uiso 0.60(3) 1 calc PR B 1
C9' C 0.293(9) -0.161(3) 0.396(2) 0.057(4) Uani 0.301(9) 1 d PDU A 2
C10' C 0.348(9) -0.342(3) 0.293(3) 0.058(4) Uani 0.301(9) 1 d PDU A 2
H10' H 0.3577 -0.4114 0.2884 0.070 Uiso 0.301(9) 1 calc PR A 2
C11' C 0.332(9) -0.320(3) 0.202(2) 0.059(4) Uani 0.301(9) 1 d PDU A 2
H11' H 0.3625 -0.3710 0.1384 0.070 Uiso 0.301(9) 1 calc PR A 2
C12' C 0.271(15) -0.222(4) 0.206(3) 0.058(4) Uani 0.301(9) 1 d PDU A 2
H12' H 0.2331 -0.2115 0.1433 0.070 Uiso 0.301(9) 1 calc PR A 2
C13' C 0.265(9) -0.141(3) 0.304(3) 0.058(4) Uani 0.301(9) 1 d PDU A 2
H13' H 0.2433 -0.0721 0.3083 0.070 Uiso 0.301(9) 1 calc PR A 2
C19' C 0.704(7) 0.365(4) 1.399(3) 0.082(11) Uani 0.40(3) 1 d PDU B 2
H19D H 0.6254 0.2962 1.3804 0.123 Uiso 0.40(3) 1 d PR B 2
H19E H 0.6005 0.4185 1.4146 0.123 Uiso 0.40(3) 1 d PR B 2
H19F H 0.8180 0.3814 1.4603 0.123 Uiso 0.40(3) 1 d PR B 2
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'
Sm Sm -5.3236 12.2178 '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
O1 Sm1 O9 76.4(3) 2_657 .
O1 Sm1 O3 80.6(3) 2_657 2_557
O9 Sm1 O3 146.0(3) . 2_557
O1 Sm1 O6 151.1(3) 2_657 .
O9 Sm1 O6 76.4(3) . .
O3 Sm1 O6 128.1(3) 2_557 .
O1 Sm1 O2 114.4(3) 2_657 .
O9 Sm1 O2 83.9(3) . .
O3 Sm1 O2 83.2(3) 2_557 .
O6 Sm1 O2 71.9(3) . .
O1 Sm1 O8 83.1(3) 2_657 .
O9 Sm1 O8 75.7(3) . .
O3 Sm1 O8 126.0(3) 2_557 .
O6 Sm1 O8 81.1(3) . .
O2 Sm1 O8 149.3(3) . .
O1 Sm1 O4 82.8(3) 2_657 2_557
O9 Sm1 O4 145.3(3) . 2_557
O3 Sm1 O4 52.7(3) 2_557 2_557
O6 Sm1 O4 115.5(3) . 2_557
O2 Sm1 O4 130.4(3) . 2_557
O8 Sm1 O4 74.4(3) . 2_557
O1 Sm1 O7 154.6(3) 2_657 .
O9 Sm1 O7 128.7(3) . .
O3 Sm1 O7 78.0(3) 2_557 .
O6 Sm1 O7 52.6(3) . .
O2 Sm1 O7 76.6(3) . .
O8 Sm1 O7 98.5(3) . .
O4 Sm1 O7 73.3(3) 2_557 .
O1 Sm1 O1 63.5(3) 2_657 .
O9 Sm1 O1 72.6(3) . .
O3 Sm1 O1 74.9(3) 2_557 .
O6 Sm1 O1 116.3(3) . .
O2 Sm1 O1 50.9(3) . .
O8 Sm1 O1 138.1(3) . .
O4 Sm1 O1 121.8(3) 2_557 .
O7 Sm1 O1 122.7(3) . .
O1 Sm1 C8 81.7(3) 2_657 2_557
O9 Sm1 C8 158.1(4) . 2_557
O3 Sm1 C8 26.0(4) 2_557 2_557
O6 Sm1 C8 124.9(3) . 2_557
O2 Sm1 C8 106.5(4) . 2_557
O8 Sm1 C8 100.8(4) . 2_557
O4 Sm1 C8 26.7(4) 2_557 2_557
O7 Sm1 C8 73.1(3) . 2_557
O1 Sm1 C8 98.6(4) . 2_557
O1 Sm1 C14 175.7(4) 2_657 .
O9 Sm1 C14 102.6(3) . .
O3 Sm1 C14 102.0(3) 2_557 .
O6 Sm1 C14 26.7(3) . .
O2 Sm1 C14 69.5(4) . .
O8 Sm1 C14 92.6(4) . .
O4 Sm1 C14 96.0(3) 2_557 .
O7 Sm1 C14 26.1(3) . .
O1 Sm1 C14 120.4(3) . .
C8 Sm1 C14 99.2(4) 2_557 .
O1 Sm1 C1 89.3(4) 2_657 .
O9 Sm1 C1 76.6(3) . .
O3 Sm1 C1 78.5(3) 2_557 .
O6 Sm1 C1 93.6(4) . .
O2 Sm1 C1 25.1(3) . .
O8 Sm1 C1 152.2(3) . .
O4 Sm1 C1 131.2(4) 2_557 .
O7 Sm1 C1 99.7(3) . .
O1 Sm1 C1 25.8(3) . .
C8 Sm1 C1 104.5(4) 2_557 .
C14 Sm1 C1 94.5(4) . .
C9 N1 C10 113.6(19) . .
C9' N1' C10' 119.7(8) . .
C1 O1 Sm1 153.9(9) . 2_657
C1 O1 Sm1 89.5(8) . .
Sm1 O1 Sm1 116.5(3) 2_657 .
C1 O2 Sm1 97.1(8) . .
C8 O3 Sm1 93.9(8) . 2_557
C8 O4 Sm1 91.5(8) . 2_557
C9 O5 C5 118.5(18) . .
C14 O6 Sm1 93.2(7) . .
C14 O7 Sm1 91.8(8) . .
C18 O8 Sm1 131.4(11) . .
C4 O5' C9' 119(4) . .
O2 C1 O1 122.4(14) . .
O2 C1 C2 117.0(12) . .
O1 C1 C2 119.4(12) . .
O2 C1 Sm1 57.8(8) . .
O1 C1 Sm1 64.6(8) . .
C2 C1 Sm1 166.1(9) . .
C3 C2 C7 116.4(14) . .
C3 C2 C1 118.9(14) . .
C7 C2 C1 124.7(12) . .
C2 C3 C4 121.4(15) . .
O5' C4 C5 115(2) . .
O5' C4 C3 124(2) . .
C5 C4 C3 119.9(15) . .
C4 C5 C6 120.4(16) . .
C4 C5 O5 118.7(15) . .
C6 C5 O5 120.6(16) . .
C7 C6 C5 118.7(16) . .
C6 C7 C2 123.1(13) . .
C6 C7 C8 119.7(14) . .
C2 C7 C8 117.2(13) . .
O3 C8 O4 121.7(12) . .
O3 C8 C7 120.1(13) . .
O4 C8 C7 118.2(13) . .
O3 C8 Sm1 60.1(7) . 2_557
O4 C8 Sm1 61.8(7) . 2_557
C7 C8 Sm1 176.0(9) . 2_557
C13 C9 O5 121(2) . .
C13 C9 N1 120(2) . .
O5 C9 N1 119(2) . .
C11 C10 N1 118(2) . .
C12 C11 C10 124(3) . .
C11 C12 C13 122(2) . .
C12 C13 C9 122(2) . .
O7 C14 O6 121.1(12) . .
O7 C14 C15 121.0(12) . .
O6 C14 C15 118.0(11) . .
O7 C14 Sm1 62.1(7) . .
O6 C14 Sm1 60.1(6) . .
C15 C14 Sm1 169.4(10) . .
C17 C15 C16 118.2(12) 2_567 .
C17 C15 C14 122.0(12) 2_567 .
C16 C15 C14 119.8(11) . .
C17 C16 C15 120.7(12) . .
C15 C17 C16 121.1(13) 2_567 .
O8 C18 C19 137(3) . .
O8 C18 C19' 130(3) . .
C19 C18 C19' 66(2) . .
O5' C9' N1' 125(3) . .
O5' C9' C13' 115(3) . .
N1' C9' C13' 119.8(8) . .
N1' C10' C11' 119.6(8) . .
C12' C11' C10' 119.6(9) . .
C13' C12' C11' 119.7(9) . .
C12' C13' C9' 120.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.409(9) 2_657
Sm1 O9 2.409(8) .
Sm1 O3 2.465(8) 2_557
Sm1 O6 2.471(8) .
Sm1 O2 2.474(10) .
Sm1 O8 2.477(10) .
Sm1 O4 2.500(9) 2_557
Sm1 O7 2.516(9) .
Sm1 O1 2.621(9) .
Sm1 C8 2.837(13) 2_557
Sm1 C14 2.846(13) .
Sm1 C1 2.901(15) .
N1 C9 1.44(3) .
N1 C10 1.52(3) .
N1' C9' 1.381(8) .
N1' C10' 1.382(8) .
O1 C1 1.264(14) .
O1 Sm1 2.409(9) 2_657
O2 C1 1.239(15) .
O3 C8 1.249(16) .
O3 Sm1 2.465(8) 2_557
O4 C8 1.276(16) .
O4 Sm1 2.500(9) 2_557
O5 C9 1.40(2) .
O5 C5 1.41(2) .
O6 C14 1.283(14) .
O7 C14 1.255(14) .
O8 C18 1.508(14) .
O5' C4 1.29(3) .
O5' C9' 1.33(4) .
C1 C2 1.506(19) .
C2 C3 1.374(17) .
C2 C7 1.432(19) .
C3 C4 1.41(2) .
C4 C5 1.37(2) .
C5 C6 1.399(19) .
C6 C7 1.35(2) .
C7 C8 1.528(17) .
C8 Sm1 2.837(13) 2_557
C9 C13 1.36(3) .
C10 C11 1.33(3) .
C11 C12 1.28(4) .
C12 C13 1.33(4) .
C14 C15 1.494(16) .
C15 C17 1.375(17) 2_567
C15 C16 1.408(17) .
C16 C17 1.383(17) .
C17 C15 1.375(17) 2_567
C18 C19 1.530(17) .
C18 C19' 1.551(17) .
C9' C13' 1.382(8) .
C10' C11' 1.383(8) .
C11' C12' 1.382(8) .
C12' C13' 1.380(8) .
