Europium metal-organic frameworks as recyclable and selective turn-off fluorescent sensors for aniline detection.
Feng, Hui-Jun; Xu, Ling; Liu, Bing; Jiao, Huan; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17392–17400; doi:10.1039/c6dt03358j

data_7702113
_publ_section_title
;
 Europium metal-organic frameworks as recyclable and selective turn-off
 fluorescent sensors for aniline detection.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17392
_journal_page_last               17400
_journal_paper_doi               10.1039/c6dt03358j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H12 Cl Eu2 O12, C7 H13 N2'
_chemical_formula_sum            'C31 H25 Cl Eu2 N2 O12'
_chemical_formula_weight         956.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2016-09-16 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.332(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0317(3)
_cell_length_b                   19.5150(5)
_cell_length_c                   17.2834(4)
_cell_measurement_reflns_used    14120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2560
_cell_measurement_theta_min      3.4930
_cell_volume                     3428.96(16)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTL^TM^ 5'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32194
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.43
_diffrn_source                   'rotating-anode generator'
_exptl_absorpt_coefficient_mu    3.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platlet
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6037
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0253
_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/[\s^2^(Fo^2^)+(0.0238P)^2^+14.6588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                5316
_reflns_number_total             6037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03358j2.cif
_cod_data_source_block           comp-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3428.96(15)
_cod_database_code               7702113
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C6
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
4.a Riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A), C22(H22A), C23(H23A), C25(H25A),
 C26(H26A), C32(H32A), C33(H33A), C42(H42A), C43(H43A)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
4.c Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A)
;
_olex2_submission_special_instructions 'No special instructions were received'