#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:41:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/71/7047138.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_7047138
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 N O8.5 Sm'
_chemical_formula_weight         576.68
_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
;
2018-07-01 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                117.1020(10)
_cell_angle_beta                 99.4780(10)
_cell_angle_gamma                104.6280(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0830(7)
_cell_length_b                   11.4747(8)
_cell_length_c                   12.2880(9)
_cell_measurement_reflns_used    7462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.21
_cell_volume                     1158.21(14)
_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 0.971
_diffrn_measured_fraction_theta_max 0.860
_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  0.0164
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8236
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.593
_diffrn_reflns_theta_min         2.439
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       prism
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.122
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0604P)²+1.0480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4915
_reflns_number_total             5102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02313a1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7047136--7047138.cif.'
_cod_original_formula_sum        'C22 H12 N O8.50 Sm'
_cod_database_code               7047138
_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   0.698
_shelx_estimated_absorpt_t_max   0.782
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
Sm1 Sm 0.11359(2) 0.49760(2) 0.87804(2) 0.02789(8) Uani 1 1 d . . .
O1 O 0.0405(4) 0.2767(3) 0.8689(3) 0.0461(7) Uani 1 1 d . . .
O2 O -0.0409(4) 0.3034(3) 1.0353(3) 0.0455(7) Uani 1 1 d . . .
O3 O 0.3259(3) 0.4304(3) 0.8861(3) 0.0434(6) Uani 1 1 d . . .
O4 O 0.1715(3) 0.3421(4) 0.6954(3) 0.0478(7) Uani 1 1 d . . .
O5 O 0.8355(3) 0.4272(3) 0.9051(3) 0.0413(6) Uani 1 1 d . . .
O6 O 0.8787(3) 0.3689(4) 0.7215(3) 0.0464(7) Uani 1 1 d . . .
O7 O 0.1240(7) 0.6008(6) 0.7421(5) 0.0890(15) Uani 1 1 d D U .
O8 O 0.3209(4) 0.6960(4) 0.9401(5) 0.0729(12) Uani 1 1 d . . .
O9 O -0.3802(6) -0.2890(10) 0.9853(9) 0.079(3) Uani 0.5 1 d . . P
N1 N -0.1767(5) -0.2112(4) 0.7754(4) 0.0495(9) Uani 1 1 d . . .
C1 C -0.0178(4) 0.2338(4) 0.9319(4) 0.0377(8) Uani 1 1 d . . .
C2 C -0.0713(5) 0.0743(4) 0.8761(4) 0.0392(8) Uani 1 1 d . . .
C3 C -0.1561(6) 0.0154(5) 0.9302(5) 0.0509(10) Uani 1 1 d . . .
H3 H -0.178054 0.072683 1.001682 0.061 Uiso 1 1 calc R U .
C4 C -0.2072(6) -0.1286(5) 0.8768(5) 0.0545(11) Uani 1 1 d . . .
H4 H -0.264052 -0.168192 0.912760 0.065 Uiso 1 1 calc R U .
C5 C -0.0906(6) -0.1574(5) 0.7237(5) 0.0553(11) Uani 1 1 d . . .
H5 H -0.066657 -0.216727 0.654755 0.066 Uiso 1 1 calc R U .
C6 C -0.0380(6) -0.0139(5) 0.7732(5) 0.0504(10) Uani 1 1 d . . .
H6 H 0.020410 0.023245 0.736629 0.061 Uiso 1 1 calc R U .
C7 C -0.2383(6) -0.3683(5) 0.7172(5) 0.0561(12) Uani 1 1 d . . .
H7A H -0.166865 -0.407296 0.689359 0.067 Uiso 1 1 calc R U .
H7B H -0.260381 -0.388664 0.781996 0.067 Uiso 1 1 calc R U .
C8 C -0.3734(6) -0.4365(4) 0.6039(5) 0.0492(10) Uani 1 1 d . . .
C9 C -0.5046(6) -0.4340(6) 0.6249(5) 0.0617(13) Uani 1 1 d . . .
H9 H -0.508697 -0.391472 0.708581 0.074 Uiso 1 1 calc R U .
C10 C -0.3702(7) -0.5043(6) 0.4806(6) 0.0633(13) Uani 1 1 d . . .
H10 H -0.283458 -0.509471 0.466466 0.076 Uiso 1 1 calc R U .
C11 C 0.2892(4) 0.3595(4) 0.7631(4) 0.0353(7) Uani 1 1 d . . .
C12 C 0.3909(4) 0.3010(4) 0.7007(4) 0.0348(7) Uani 1 1 d . . .
C13 C 0.3436(5) 0.2063(5) 0.5680(4) 0.0471(10) Uani 1 1 d . . .
H13 H 0.247039 0.174093 0.519776 0.057 Uiso 1 1 calc R U .
C14 C 0.4391(5) 0.1600(7) 0.5077(4) 0.0605(14) Uani 1 1 d . . .
H14 H 0.406106 0.092245 0.419981 0.073 Uiso 1 1 calc R U .
C15 C 0.5853(5) 0.2148(6) 0.5785(4) 0.0504(11) Uani 1 1 d . . .
H15 H 0.651045 0.188629 0.536752 0.060 Uiso 1 1 calc R U .
C16 C 0.6333(4) 0.3082(4) 0.7108(4) 0.0346(7) Uani 1 1 d . . .
C17 C 0.5361(4) 0.3504(4) 0.7728(3) 0.0327(7) Uani 1 1 d . . .
H17 H 0.567573 0.411254 0.861981 0.039 Uiso 1 1 calc R U .
C18 C 0.7915(4) 0.3707(4) 0.7835(4) 0.0339(7) Uani 1 1 d . . .
C19 C 0.2490(12) 0.6955(11) 0.8273(10) 0.071(2) Uani 0.5 1 d D U P
C20 C 0.3279(8) 0.8221(7) 0.8405(8) 0.0327(14) Uani 0.5 1 d . . P
C21 C 0.2806(16) 0.8367(12) 0.7209(12) 0.064(3) Uani 0.5 1 d . . P
C22 C 0.4497(11) 0.9427(11) 0.9368(12) 0.056(2) Uani 0.5 1 d . . P
C23 C 0.3696(11) 0.8065(11) 0.9446(14) 0.066(3) Uani 0.5 1 d . . P
C24 C 0.4848(11) 0.9319(11) 1.0597(13) 0.058(3) Uani 0.5 1 d . . P
C25 C 0.5356(16) 0.9278(12) 1.1733(13) 0.067(3) Uani 0.5 1 d . . P
C26 C 0.6548(14) 1.0356(9) 1.2761(9) 0.055(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'
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'
Sm Sm -0.1638 3.4418 '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
O5 Sm1 O8 87.13(15) 2_667 .
O5 Sm1 O6 125.15(10) 2_667 1_455
O8 Sm1 O6 137.81(14) . 1_455
O5 Sm1 O1 78.79(11) 2_667 .
O8 Sm1 O1 142.42(12) . .
O6 Sm1 O1 76.39(12) 1_455 .
O5 Sm1 O2 76.08(11) 2_667 2_567
O8 Sm1 O2 74.50(13) . 2_567
O6 Sm1 O2 86.90(12) 1_455 2_567
O1 Sm1 O2 133.29(10) . 2_567
O5 Sm1 O4 137.60(10) 2_667 .
O8 Sm1 O4 92.99(15) . .
O6 Sm1 O4 80.43(10) 1_455 .
O1 Sm1 O4 75.63(11) . .
O2 Sm1 O4 144.37(11) 2_567 .
O5 Sm1 O7 138.46(15) 2_667 .
O8 Sm1 O7 60.74(19) . .
O6 Sm1 O7 77.50(18) 1_455 .
O1 Sm1 O7 142.70(16) . .
O2 Sm1 O7 70.64(14) 2_567 .
O4 Sm1 O7 74.14(15) . .
O5 Sm1 O3 87.18(10) 2_667 .
O8 Sm1 O3 71.64(13) . .
O6 Sm1 O3 129.13(11) 1_455 .
O1 Sm1 O3 73.01(11) . .
O2 Sm1 O3 142.79(11) 2_567 .
O4 Sm1 O3 53.25(9) . .
O7 Sm1 O3 104.70(16) . .
O5 Sm1 C19 114.9(2) 2_667 .
O8 Sm1 C19 32.2(3) . .
O6 Sm1 C19 105.8(2) 1_455 .
O1 Sm1 C19 157.9(2) . .
O2 Sm1 C19 68.6(2) 2_567 .
O4 Sm1 C19 83.0(2) . .
O7 Sm1 C19 28.6(2) . .
O3 Sm1 C19 89.8(3) . .
O5 Sm1 C11 113.51(11) 2_667 .
O8 Sm1 C11 80.35(14) . .
O6 Sm1 C11 105.28(11) 1_455 .
O1 Sm1 C11 73.93(11) . .
O2 Sm1 C11 152.68(11) 2_567 .
O4 Sm1 C11 26.27(10) . .
O7 Sm1 C11 87.92(15) . .
O3 Sm1 C11 27.07(10) . .
C19 Sm1 C11 84.4(3) . .
O5 Sm1 O5 76.61(10) 2_667 1_455
O8 Sm1 O5 141.16(13) . 1_455
O6 Sm1 O5 48.91(9) 1_455 1_455
O1 Sm1 O5 68.75(10) . 1_455
O2 Sm1 O5 67.47(10) 2_567 1_455
O4 Sm1 O5 122.70(10) . 1_455
O7 Sm1 O5 111.27(17) . 1_455
O3 Sm1 O5 140.60(10) . 1_455
C19 Sm1 O5 129.6(3) . 1_455
C11 Sm1 O5 138.48(10) . 1_455
O5 Sm1 C18 101.54(10) 2_667 1_455
O8 Sm1 C18 145.83(12) . 1_455
O6 Sm1 C18 23.90(10) 1_455 1_455
O1 Sm1 C18 71.63(11) . 1_455
O2 Sm1 C18 75.69(11) 2_567 1_455
O4 Sm1 C18 101.71(10) . 1_455
O7 Sm1 C18 93.71(18) . 1_455
O3 Sm1 C18 140.98(11) . 1_455
C19 Sm1 C18 119.1(3) . 1_455
C11 Sm1 C18 123.88(11) . 1_455
O5 Sm1 C18 25.02(9) 1_455 1_455
C1 O1 Sm1 134.3(3) . .
C1 O2 Sm1 134.5(3) . 2_567
C11 O3 Sm1 91.8(2) . .
C11 O4 Sm1 94.1(2) . .
C18 O5 Sm1 171.3(3) . 2_667
C18 O5 Sm1 83.7(2) . 1_655
Sm1 O5 Sm1 103.39(10) 2_667 1_655
C18 O6 Sm1 106.0(2) . 1_655
C19 O7 Sm1 87.4(5) . .
C23 O8 C19 66.1(8) . .
C23 O8 Sm1 147.7(6) . .
C19 O8 Sm1 87.4(4) . .
C4 N1 C5 121.2(4) . .
C4 N1 C7 119.5(4) . .
C5 N1 C7 119.3(4) . .
O1 C1 O2 128.7(4) . .
O1 C1 C2 116.3(4) . .
O2 C1 C2 115.0(4) . .
C6 C2 C3 118.2(4) . .
C6 C2 C1 121.9(4) . .
C3 C2 C1 119.8(4) . .
C4 C3 C2 119.4(4) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
N1 C4 C3 121.0(5) . .
N1 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
N1 C5 C6 119.8(4) . .
N1 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C2 C6 C5 120.3(4) . .
C2 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 N1 111.1(4) . .
C8 C7 H7A 109.4 . .
N1 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
N1 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C10 C8 C9 119.5(5) . .
C10 C8 C7 120.8(5) . .
C9 C8 C7 119.6(5) . .
C8 C9 C10 119.6(5) . 2_446
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 2_446 .
C8 C10 C9 120.8(6) . 2_446
C8 C10 H10 119.6 . .
C9 C10 H10 119.6 2_446 .
O4 C11 O3 120.5(4) . .
O4 C11 C12 120.0(3) . .
O3 C11 C12 119.4(3) . .
O4 C11 Sm1 59.7(2) . .
O3 C11 Sm1 61.1(2) . .
C12 C11 Sm1 173.1(3) . .
C13 C12 C17 119.9(3) . .
C13 C12 C11 119.7(3) . .
C17 C12 C11 120.2(3) . .
C14 C13 C12 120.3(4) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 119.8(4) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 120.3(4) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 120.0(4) . .
C15 C16 C18 119.2(3) . .
C17 C16 C18 120.6(3) . .
C16 C17 C12 119.6(3) . .
C16 C17 H17 120.2 . .
C12 C17 H17 120.2 . .
O6 C18 O5 121.3(3) . .
O6 C18 C16 118.2(3) . .
O5 C18 C16 120.4(3) . .
O6 C18 Sm1 50.09(19) . 1_655
O5 C18 Sm1 71.3(2) . 1_655
C16 C18 Sm1 167.5(3) . 1_655
O7 C19 C20 128.4(9) . .
O7 C19 C23 166.3(10) . .
C20 C19 C23 57.9(7) . .
O7 C19 O8 124.4(7) . .
C20 C19 O8 106.6(8) . .
C23 C19 O8 49.0(6) . .
O7 C19 Sm1 64.0(4) . .
C20 C19 Sm1 163.0(7) . .
C23 C19 Sm1 107.4(7) . .
O8 C19 Sm1 60.5(3) . .
C19 C20 C23 63.8(7) . .
C19 C20 C22 134.6(9) . .
C23 C20 C22 70.9(7) . .
C19 C20 C21 115.4(8) . .
C23 C20 C21 178.9(8) . .
C22 C20 C21 109.9(8) . .
C26 C21 C20 121.6(10) 2_677 .
C24 C22 C20 128.6(11) 2_677 .
C24 C22 C22 66.2(9) 2_677 2_677
C20 C22 C22 160.9(12) . 2_677
C24 C22 C24 121.5(9) 2_677 .
C20 C22 C24 108.7(8) . .
C22 C22 C24 55.3(9) 2_677 .
C24 C22 C23 174.5(10) 2_677 .
C20 C22 C23 53.7(7) . .
C22 C22 C23 110.4(12) 2_677 .
C24 C22 C23 55.3(7) . .
O8 C23 C20 122.7(11) . .
O8 C23 C19 64.9(7) . .
C20 C23 C19 58.3(8) . .
O8 C23 C24 121.9(12) . .
C20 C23 C24 115.3(8) . .
C19 C23 C24 172.3(11) . .
O8 C23 C22 170.8(10) . .
C20 C23 C22 55.4(7) . .
C19 C23 C22 113.7(11) . .
C24 C23 C22 60.3(7) . .
C22 C24 C25 117.2(11) 2_677 .
C22 C24 C23 122.7(11) 2_677 .
C25 C24 C23 120.1(9) . .
C22 C24 C22 58.5(9) 2_677 .
C25 C24 C22 172.9(9) . .
C23 C24 C22 64.4(8) . .
C26 C25 C24 121.7(9) . .
C25 C26 C21 120.1(10) . 2_677
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O5 2.311(3) 2_667
Sm1 O8 2.372(3) .
Sm1 O6 2.373(3) 1_455
Sm1 O1 2.398(3) .
Sm1 O2 2.403(3) 2_567
Sm1 O4 2.423(3) .
Sm1 O7 2.450(4) .
Sm1 O3 2.454(3) .
Sm1 C19 2.723(9) .
Sm1 C11 2.801(4) .
Sm1 O5 2.835(3) 1_455
Sm1 C18 2.974(4) 1_455
O1 C1 1.241(5) .
O2 C1 1.254(5) .
O3 C11 1.275(5) .
O4 C11 1.243(5) .
O5 C18 1.266(5) .
O6 C18 1.254(5) .
O7 C19 1.305(9) .
O8 C23 1.210(10) .
O8 C19 1.451(12) .
N1 C4 1.321(7) .
N1 C5 1.344(7) .
N1 C7 1.503(6) .
C1 C2 1.532(5) .
C2 C6 1.371(6) .
C2 C3 1.391(6) .
C3 C4 1.377(7) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.379(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.500(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C10 1.363(7) .
C8 C9 1.394(8) .
C9 C10 1.395(8) 2_446
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.492(5) .
C12 C13 1.391(5) .
C12 C17 1.395(5) .
C13 C14 1.376(7) .
C13 H13 0.9300 .
C14 C15 1.391(7) .
C14 H14 0.9300 .
C15 C16 1.385(6) .
C15 H15 0.9300 .
C16 C17 1.387(5) .
C16 C18 1.492(5) .
C17 H17 0.9300 .
C19 C20 1.389(11) .
C19 C23 1.465(17) .
C20 C23 1.383(17) .
C20 C22 1.412(13) .
C20 C21 1.566(14) .
C21 C26 1.426(13) 2_677
C22 C24 1.402(12) 2_677
C22 C22 1.45(2) 2_677
C22 C24 1.561(17) .
C22 C23 1.621(13) .
C23 C24 1.477(18) .
C24 C25 1.431(18) .
C25 C26 1.377(19) .
