A series of europium-based metal organic frameworks with tuned intrinsic luminescence properties and detection capacities
Yi, Pengda; Huang, Hongliang; Peng, Yaguang; Liu, Dahuan; Zhong, Chongli; RSC Adv.  (2016) –; doi:10.1039/C6RA23263A

data_7227138
_publ_section_title
;
 A series of europium-based metal organic frameworks with tuned intrinsic
 luminescence properties and detection capacities
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23263A
_journal_year                    2016
_chemical_formula_moiety         '0.5(C192 H96 Eu24 N96 O128)'
_chemical_formula_sum            'C96 H48 Eu12 N48 O64'
_chemical_formula_weight         4721.34
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2016-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2016-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.713(3)
_cell_length_b                   21.713(3)
_cell_length_c                   21.713(3)
_cell_measurement_reflns_used    1695
_cell_measurement_temperature    282(1)
_cell_measurement_theta_max      73.0890
_cell_measurement_theta_min      4.0530
_cell_volume                     10237(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      282(1)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_min         1.624
_exptl_absorpt_coefficient_mu    3.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   0.478
_exptl_transmission_factor_min   0.448
_platon_squeeze_details
;
;
_refine_diff_density_max         1.578
_refine_diff_density_min         -3.013
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         515
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+104.5891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                467
_reflns_number_total             515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra23263a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        10237(4)
_cod_database_code               7227138
_shelxl_version_number           2014-1
_shelx_estimated_absorpt_t_max   1.00000
_shelx_estimated_absorpt_t_min   0.70297
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2. Restrained distances
 N1-O2
 2.01 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N1 \\sim C2 \\sim C3: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H1(0.5)
5.a Rotating group:
 N1(H1)
;
_shelx_res_checksum              73575
_olex2_submission_special_instructions 'No special instructions were received'