Effective luminescence sensing of Fe<sup>3+</sup>, Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup>, MnO<sub>4</sub><sup>-</sup> and 4-nitrophenol by lanthanide metal-organic frameworks with a new topology type.
Ma, Jing-Jing; Liu, Wei-Sheng; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12287–12295; doi:10.1039/c9dt01907c

data_7700511
_publ_section_title
;
 Effective luminescence sensing of Fe<sup>3+</sup>,
 Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup>, MnO<sub>4</sub><sup>-</sup> and
 4-nitrophenol by lanthanide metal-organic frameworks with a new topology
 type.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12287
_journal_page_last               12295
_journal_paper_doi               10.1039/c9dt01907c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C46 H34 Eu2 N4 O20, 6(C4 H9 N O), 3(H2 O)'
_chemical_formula_sum            'C70 H94 Eu2 N10 O29'
_chemical_formula_weight         1843.47
_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   mixed
_audit_creation_date             2019-07-06
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-06 deposited with the CCDC.    2019-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                87.2780(10)
_cell_angle_beta                 72.0030(10)
_cell_angle_gamma                71.3950(10)
_cell_formula_units_Z            1
_cell_length_a                   9.75350(10)
_cell_length_b                   14.4803(2)
_cell_length_c                   15.2219(2)
_cell_measurement_reflns_used    44349
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.1230
_cell_measurement_theta_min      4.2930
_cell_volume                     1934.69(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku (Cu) X-ray DW Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71823
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.532
_diffrn_reflns_theta_min         3.057
_exptl_absorpt_coefficient_mu    12.245
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.955
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         7793
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0426
_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/[\s^2^(Fo^2^)+(0.0901P)^2^+1.1388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7545
_reflns_number_total             7793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01907c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7700511.cif.'
_cod_original_cell_volume        1934.69(4)
_cod_database_code               7700511
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.261
_shelx_estimated_absorpt_t_min   0.150
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C31A-N4A \\sim N4-C30
 with sigma of 0.02
 C28-C31A \\sim C28A-C29A
 with sigma of 0.02
 H33D-O13 \\sim O13-H33F
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(N4A) \\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C28A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O12) = Uanis(O12A)
4. Rigid body (RIGU) restrains
 O12, N4, C28, C29, H29A, H29B, H29C, C30, H30A, H30B, H30C, C31, H31A, H31B,
 H31C, O12A, N4A, C28A, C29A, C30A, H30D, H30E, H30F, C31A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(O13)=Sof(N5)=Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=
 Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(1)
 Sof(O13A)=Sof(N5A)=Sof(C32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=FVAR(1)
 Sof(O12A)=Sof(N4A)=Sof(C28A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=1-FVAR(2)
 Sof(O12)=Sof(N4)=Sof(C28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(2)
 Fixed Sof: O16(0.5) H16A(0.5) H16B(0.5)
6.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B), O15(H15A,H15B), O16(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C12(H12), C14(H14),
 C18(H18), C19(H19), C21(H21), C22(H22)
6.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F),
 C35A(H35D,H35E,H35F)
;
_shelx_res_checksum              17028
_olex2_submission_special_instructions 'No special instructions were received'