Multifunctional lanthanide-organic frameworks for fluorescent sensing, gas separation and catalysis.
Liu, Xiaobin; Lin, Huan; Xiao, Zhenyu; Fan, Weidong; Huang, Ao; Wang, Rongming; Zhang, Liangliang; Sun, Daofeng; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3743–3749; doi:10.1039/c5dt04339e

data_7038168
_publ_section_title
;
 Multifunctional lanthanide-organic frameworks for fluorescent sensing,
 gas separation and catalysis.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3743
_journal_page_last               3749
_journal_paper_doi               10.1039/c5dt04339e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C54 H46 Eu O14'
_chemical_formula_sum            'C54 H46 Eu O14'
_chemical_formula_weight         1070.87
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-09-23 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                72.939(2)
_cell_angle_beta                 85.154(2)
_cell_angle_gamma                80.362(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7719(3)
_cell_length_b                   20.0756(5)
_cell_length_c                   20.1325(5)
_cell_measurement_temperature    295
_cell_volume                     3339.14(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Cu
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_laue_measured_fraction_full 0.980
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22919
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         1.707
_exptl_absorpt_coefficient_mu    0.989
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.512
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         11856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0650
_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^)+(0.1030P)^2^+11.6070P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9564
_reflns_number_total             11856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04339e2.cif
_cod_data_source_block           lxb-1860-sr
_cod_depositor_comments
'Adding full bibliography for 7038167--7038168.cif.'
_cod_original_cell_volume        3339.14(16)
_cod_database_code               7038168
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C38(H38), C44(H44), C3(H3), C19(H19), C9(H9), C8(H8), C43(H43),
 C15(H15), C22(H22), C29(H29), C12(H12), C37(H37), C2(H2), C30(H30), C6(H6),
 C33(H33), C41(H41), C34(H34), C5(H5), C35(H35), C52(H52), C32(H32), C40(H40)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C53(H53A,H53B,H53C), C50(H50A,H50B,H50C)
;
_shelx_res_checksum              7432
_olex2_submission_special_instructions 'No special instructions were received'