#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:41:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/71/7047137.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_7047137
loop_
_publ_author_name
'Gai, Yan-Li'
'Guo, Qin'
'Zhao, Xue-Yan'
'Chen, Yan'
'Liu, Shan'
'Zhang, Yuan'
'Zhuo, Chun-Xue'
'Yao, Cui'
'Xiong, Ke-Cai'
_publ_section_title
;
 Extremely stable europium-organic framework for luminescent sensing of
 Cr₂O₇²⁻ and Fe³⁺ in aqueous
 systems.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12051
_journal_page_last               12055
_journal_paper_doi               10.1039/c8dt02313a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C22 H12 Dy N O8.5'
_chemical_formula_weight         588.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-04 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                117.1650(10)
_cell_angle_beta                 99.5150(10)
_cell_angle_gamma                104.7310(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0735(12)
_cell_length_b                   11.4617(14)
_cell_length_c                   12.2530(14)
_cell_measurement_reflns_used    6173
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.21
_cell_volume                     1150.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6933
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.593
_diffrn_reflns_theta_min         2.876
_exptl_absorpt_coefficient_mu    3.296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       prism
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.361
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5051
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0850P)²+1.3502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4857
_reflns_number_total             5051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02313a1.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7047136--7047138.cif.'
_cod_original_formula_sum        'C22 H12 Dy N O8.50'
_cod_database_code               7047137
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.693
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy -0.11359(2) 1.00263(2) 0.62254(2) 0.03063(9) Uani 1 1 d . . .
O1 O -0.0398(4) 0.8059(3) 0.5366(3) 0.0419(7) Uani 1 1 d . . .
O2 O 0.0392(4) 0.7777(3) 0.3694(4) 0.0435(7) Uani 1 1 d . . .
O3 O 0.1657(4) 1.0728(3) 0.5939(3) 0.0394(6) Uani 1 1 d . . .
O4 O 0.1209(3) 1.1295(4) 0.7768(3) 0.0452(7) Uani 1 1 d . . .
O5 O 0.8299(4) 1.1579(4) 0.8059(3) 0.0447(7) Uani 1 1 d . . .
O6 O 0.6748(3) 1.0690(4) 0.6138(3) 0.0410(7) Uani 1 1 d . . .
O7 O -0.1222(8) 0.9014(6) 0.7589(6) 0.0885(17) Uani 1 1 d D U .
O8 O -0.3208(4) 0.8050(5) 0.5606(6) 0.0737(14) Uani 1 1 d . . .
O9 O 0.6205(7) 0.2098(11) 0.4858(10) 0.076(3) Uani 0.5 1 d . . P
N1 N -0.1760(5) 0.2898(4) 0.2764(4) 0.0469(9) Uani 1 1 d . . .
C1 C -0.0175(5) 0.7357(4) 0.4323(4) 0.0363(8) Uani 1 1 d . . .
C2 C -0.0712(5) 0.5762(4) 0.3769(4) 0.0365(8) Uani 1 1 d . . .
C3 C -0.0373(6) 0.4870(5) 0.2735(5) 0.0467(10) Uani 1 1 d . . .
H3 H 0.020767 0.523513 0.236208 0.056 Uiso 1 1 calc R U .
C4 C -0.0897(7) 0.3431(5) 0.2256(5) 0.0519(12) Uani 1 1 d . . .
H4 H -0.064595 0.283381 0.157583 0.062 Uiso 1 1 calc R U .
C5 C -0.2067(6) 0.3724(6) 0.3780(6) 0.0514(11) Uani 1 1 d . . .
H5 H -0.263509 0.332545 0.413981 0.062 Uiso 1 1 calc R U .
C6 C -0.1558(6) 0.5166(5) 0.4315(5) 0.0479(11) Uani 1 1 d . . .
H6 H -0.177603 0.573881 0.503455 0.057 Uiso 1 1 calc R U .
C7 C -0.2376(7) 0.1323(5) 0.2191(6) 0.0525(13) Uani 1 1 d . . .
H7A H -0.259939 0.112670 0.284473 0.063 Uiso 1 1 calc R U .
H7B H -0.166118 0.093027 0.191656 0.063 Uiso 1 1 calc R U .
C8 C -0.3738(6) 0.0636(5) 0.1043(5) 0.0456(10) Uani 1 1 d . . .
C9 C -0.3699(7) -0.0031(6) -0.0185(6) 0.0583(13) Uani 1 1 d . . .
H9 H -0.282731 -0.007197 -0.032182 0.070 Uiso 1 1 calc R U .
C10 C -0.5038(7) 0.0662(6) 0.1253(6) 0.0586(14) Uani 1 1 d . . .
H10 H -0.507691 0.109378 0.209333 0.070 Uiso 1 1 calc R U .
C11 C 0.2091(4) 1.1287(4) 0.7159(4) 0.0331(8) Uani 1 1 d . . .
C12 C 0.3674(4) 1.1918(4) 0.7894(4) 0.0334(8) Uani 1 1 d . . .
C13 C 0.4653(4) 1.1505(4) 0.7279(4) 0.0311(7) Uani 1 1 d . . .
H13 H 0.433881 1.089808 0.638276 0.037 Uiso 1 1 calc R U .
C14 C 0.6101(4) 1.1994(4) 0.7998(4) 0.0329(8) Uani 1 1 d . . .
C15 C 0.6576(5) 1.2944(6) 0.9331(4) 0.0445(10) Uani 1 1 d . . .
H15 H 0.754453 1.327055 0.981643 0.053 Uiso 1 1 calc R U .
C16 C 0.5615(6) 1.3401(7) 0.9934(5) 0.0577(15) Uani 1 1 d . . .
H16 H 0.594639 1.407558 1.081677 0.069 Uiso 1 1 calc R U .
C17 C 0.4160(5) 1.2858(6) 0.9228(5) 0.0476(11) Uani 1 1 d . . .
H17 H 0.350343 1.312117 0.964732 0.057 Uiso 1 1 calc R U .
C18 C 0.7121(4) 1.1414(5) 0.7379(4) 0.0342(8) Uani 1 1 d . . .
C19 C -0.2459(13) 0.8076(13) 0.6752(12) 0.077(3) Uani 0.5 1 d D U P
C20 C -0.3279(9) 0.6786(8) 0.6613(9) 0.0361(17) Uani 0.5 1 d . . P
C21 C -0.2777(19) 0.6631(14) 0.7812(15) 0.066(4) Uani 0.5 1 d . . P
C22 C -0.4496(12) 0.5562(12) 0.5629(14) 0.057(3) Uani 0.5 1 d . . P
C23 C -0.3709(13) 0.6927(13) 0.5530(18) 0.071(4) Uani 0.5 1 d . . P
C24 C -0.4871(13) 0.5680(12) 0.4395(15) 0.058(3) Uani 0.5 1 d . . P
C25 C -0.537(2) 0.5709(15) 0.3243(16) 0.074(4) Uani 0.5 1 d . . P
C26 C -0.6569(16) 0.4649(10) 0.2239(10) 0.056(3) Uani 0.5 1 d . . P
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'
Dy Dy -0.1892 4.4098 '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'
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
O3 Dy1 O4 124.91(12) 2_576 .
O3 Dy1 O8 87.00(17) 2_576 .
O4 Dy1 O8 137.93(15) . .
O3 Dy1 O1 76.23(11) 2_576 .
O4 Dy1 O1 86.01(13) . .
O8 Dy1 O1 75.11(15) . .
O3 Dy1 O2 78.50(12) 2_576 2_576
O4 Dy1 O2 76.44(13) . 2_576
O8 Dy1 O2 142.54(14) . 2_576
O1 Dy1 O2 132.41(12) . 2_576
O3 Dy1 O5 137.70(11) 2_576 1_455
O4 Dy1 O5 80.83(11) . 1_455
O8 Dy1 O5 92.89(17) . 1_455
O1 Dy1 O5 144.23(12) . 1_455
O2 Dy1 O5 76.25(12) 2_576 1_455
O3 Dy1 O7 138.70(17) 2_576 .
O4 Dy1 O7 77.3(2) . .
O8 Dy1 O7 61.2(2) . .
O1 Dy1 O7 70.83(16) . .
O2 Dy1 O7 142.72(18) 2_576 .
O5 Dy1 O7 73.86(16) 1_455 .
O3 Dy1 O6 86.80(11) 2_576 1_455
O4 Dy1 O6 129.83(12) . 1_455
O8 Dy1 O6 71.45(14) . 1_455
O1 Dy1 O6 143.10(12) . 1_455
O2 Dy1 O6 73.40(12) 2_576 1_455
O5 Dy1 O6 53.68(10) 1_455 1_455
O7 Dy1 O6 105.03(18) . 1_455
O3 Dy1 C19 115.3(3) 2_576 .
O4 Dy1 C19 105.3(3) . .
O8 Dy1 C19 32.8(3) . .
O1 Dy1 C19 69.0(3) . .
O2 Dy1 C19 158.3(3) 2_576 .
O5 Dy1 C19 82.6(3) 1_455 .
O7 Dy1 C19 28.4(2) . .
O6 Dy1 C19 90.1(3) 1_455 .
O3 Dy1 C18 113.33(12) 2_576 1_455
O4 Dy1 C18 105.75(12) . 1_455
O8 Dy1 C18 80.37(16) . 1_455
O1 Dy1 C18 153.24(12) . 1_455
O2 Dy1 C18 74.27(12) 2_576 1_455
O5 Dy1 C18 26.43(12) 1_455 1_455
O7 Dy1 C18 88.10(17) . 1_455
O6 Dy1 C18 27.30(11) 1_455 1_455
C19 Dy1 C18 84.6(3) . 1_455
O3 Dy1 O3 76.53(11) 2_576 .
O4 Dy1 O3 48.70(10) . .
O8 Dy1 O3 141.12(15) . .
O1 Dy1 O3 66.90(11) . .
O2 Dy1 O3 68.35(10) 2_576 .
O5 Dy1 O3 122.88(11) 1_455 .
O7 Dy1 O3 111.14(19) . .
O6 Dy1 O3 140.51(11) 1_455 .
C19 Dy1 O3 129.4(3) . .
C18 Dy1 O3 138.48(11) 1_455 .
O3 Dy1 C11 101.45(12) 2_576 .
O4 Dy1 C11 23.71(12) . .
O8 Dy1 C11 145.82(13) . .
O1 Dy1 C11 74.94(12) . .
O2 Dy1 C11 71.47(12) 2_576 .
O5 Dy1 C11 101.93(12) 1_455 .
O7 Dy1 C11 93.5(2) . .
O6 Dy1 C11 141.32(12) 1_455 .
C19 Dy1 C11 118.6(3) . .
C18 Dy1 C11 124.09(12) 1_455 .
O3 Dy1 C11 25.01(11) . .
C1 O1 Dy1 134.5(3) . .
C1 O2 Dy1 134.8(3) . 2_576
C11 O3 Dy1 172.0(3) . 2_576
C11 O3 Dy1 83.0(2) . .
Dy1 O3 Dy1 103.47(11) 2_576 .
C11 O4 Dy1 107.2(3) . .
C18 O5 Dy1 94.0(3) . 1_655
C18 O6 Dy1 91.8(2) . 1_655
C19 O7 Dy1 87.3(6) . .
C23 O8 C19 68.2(10) . .
C23 O8 Dy1 148.3(7) . .
C19 O8 Dy1 86.4(5) . .
C5 N1 C4 121.4(4) . .
C5 N1 C7 119.0(5) . .
C4 N1 C7 119.6(5) . .
O2 C1 O1 128.7(4) . .
O2 C1 C2 116.5(4) . .
O1 C1 C2 114.8(4) . .
C3 C2 C6 117.9(4) . .
C3 C2 C1 121.8(4) . .
C6 C2 C1 120.3(4) . .
C4 C3 C2 119.9(5) . .
N1 C4 C3 120.3(5) . .
N1 C5 C6 121.0(5) . .
C5 C6 C2 119.5(5) . .
N1 C7 C8 110.3(4) . .
C9 C8 C10 119.9(5) . .
C9 C8 C7 120.6(6) . .
C10 C8 C7 119.4(5) . .
C8 C9 C10 120.7(6) . 2_455
C8 C10 C9 119.3(6) . 2_455
O4 C11 O3 121.1(4) . .
O4 C11 C12 118.6(4) . .
O3 C11 C12 120.3(4) . .
O4 C11 Dy1 49.1(2) . .
O3 C11 Dy1 72.0(2) . .
C12 C11 Dy1 167.1(3) . .
C13 C12 C17 119.6(4) . .
C13 C12 C11 120.8(4) . .
C17 C12 C11 119.5(4) . .
C14 C13 C12 120.1(4) . .
C13 C14 C15 119.7(4) . .
C13 C14 C18 120.6(4) . .
C15 C14 C18 119.4(4) . .
C16 C15 C14 120.2(4) . .
C15 C16 C17 120.0(5) . .
C16 C17 C12 120.2(4) . .
O5 C18 O6 120.3(4) . .
O5 C18 C14 120.4(4) . .
O6 C18 C14 119.3(4) . .
O5 C18 Dy1 59.6(2) . 1_655
O6 C18 Dy1 60.9(2) . 1_655
C14 C18 Dy1 172.8(3) . 1_655
O7 C19 C20 129.2(11) . .
O7 C19 O8 124.9(9) . .
C20 C19 O8 105.4(9) . .
O7 C19 C23 165.8(11) . .
C20 C19 C23 57.9(8) . .
O8 C19 C23 47.9(7) . .
O7 C19 Dy1 64.3(5) . .
C20 C19 Dy1 162.5(8) . .
O8 C19 Dy1 60.8(4) . .
C23 C19 Dy1 106.5(8) . .
C23 C20 C19 64.6(8) . .
C23 C20 C22 70.2(8) . .
C19 C20 C22 134.7(10) . .
C23 C20 C21 179.0(9) . .
C19 C20 C21 115.0(10) . .
C22 C20 C21 110.3(9) . .
C26 C21 C20 120.7(13) 2_466 .
C24 C22 C22 67.5(10) 2_466 2_466
C24 C22 C20 127.8(13) 2_466 .
C22 C22 C20 161.3(13) 2_466 .
C24 C22 C24 122.2(11) 2_466 .
C22 C22 C24 54.7(10) 2_466 .
C20 C22 C24 109.1(8) . .
C24 C22 C23 174.2(12) 2_466 .
C22 C22 C23 108.8(14) 2_466 .
C20 C22 C23 55.0(8) . .
C24 C22 C23 54.3(9) . .
O8 C23 C20 120.7(13) . .
O8 C23 C19 63.8(8) . .
C20 C23 C19 57.5(9) . .
O8 C23 C24 123.7(15) . .
C20 C23 C24 115.4(9) . .
C19 C23 C24 172.0(13) . .
O8 C23 C22 169.9(13) . .
C20 C23 C22 54.9(8) . .
C19 C23 C22 112.4(13) . .
C24 C23 C22 60.7(8) . .
C22 C24 C25 117.7(13) 2_466 .
C22 C24 C23 122.5(13) 2_466 .
C25 C24 C23 119.7(11) . .
C22 C24 C22 57.8(11) 2_466 .
C25 C24 C22 173.9(11) . .
C23 C24 C22 65.0(10) . .
C26 C25 C24 121.2(10) . .
C25 C26 C21 121.2(12) . 2_466
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O3 2.295(3) 2_576
Dy1 O4 2.352(3) .
Dy1 O8 2.359(4) .
Dy1 O1 2.385(3) .
Dy1 O2 2.387(3) 2_576
Dy1 O5 2.414(3) 1_455
Dy1 O7 2.432(5) .
Dy1 O6 2.441(3) 1_455
Dy1 C19 2.698(11) .
Dy1 C18 2.792(4) 1_455
Dy1 O3 2.849(3) .
Dy1 C11 2.973(4) .
O1 C1 1.257(6) .
O2 C1 1.223(6) .
O3 C11 1.266(5) .
O4 C11 1.251(5) .
O5 C18 1.246(5) .
O6 C18 1.282(5) .
O7 C19 1.285(9) .
O8 C23 1.211(12) .
O8 C19 1.464(14) .
N1 C5 1.320(8) .
N1 C4 1.331(8) .
N1 C7 1.505(6) .
C1 C2 1.529(6) .
C2 C3 1.380(6) .
C2 C6 1.397(7) .
C3 C4 1.383(7) .
C5 C6 1.376(7) .
C7 C8 1.511(7) .
C8 C9 1.354(8) .
C8 C10 1.381(9) .
C9 C10 1.404(9) 2_455
C11 C12 1.490(6) .
C12 C13 1.386(6) .
C12 C17 1.390(6) .
C13 C14 1.388(6) .
C14 C15 1.391(6) .
C14 C18 1.490(6) .
C15 C16 1.377(7) .
C16 C17 1.382(7) .
C19 C20 1.415(13) .
C19 C23 1.51(2) .
C20 C23 1.42(2) .
C20 C22 1.420(16) .
C20 C21 1.575(17) .
C21 C26 1.415(14) 2_466
C22 C24 1.388(13) 2_466
C22 C22 1.44(3) 2_466
C22 C24 1.572(19) .
C22 C23 1.633(15) .
C23 C24 1.46(2) .
C24 C25 1.44(2) .
C25 C26 1.36(2) .
