Lanthanide metal‒organic frameworks containing a novel flexible ligand for luminescence sensing of small organic molecules and selective adsorption
Wang, Xiaoqing; Zhang, Liangliang; Yang, Jie; Liu, Fuling; Dai, Fangna; Wang, Rongming; Sun, Daofeng; Journal of Materials Chemistry A 3 (2015) 12777–; doi:10.1039/C5TA00061K

data_7236045
_publ_section_title
;
 Lanthanide metal--organic frameworks containing a novel flexible ligand
 for luminescence sensing of small organic molecules and selective
 adsorption
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12777
_journal_paper_doi               10.1039/C5TA00061K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C38 H38 Ce N O8'
_chemical_formula_sum            'C38 H38 Ce N O8'
_chemical_formula_weight         776.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.221(3)
_cell_angle_beta                 93.857(3)
_cell_angle_gamma                113.891(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8401(3)
_cell_length_b                   10.0517(3)
_cell_length_c                   18.0642(6)
_cell_measurement_temperature    295
_cell_volume                     1628.99(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -8.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 29

  2 omega  -55.00  -29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   60.0000 26

  3 omega   37.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 28

  4 omega  -32.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 60

  5 omega    6.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000  -90.0000 107

  6 omega  -15.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -30.0000 87

  7 omega  -12.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000   90.0000 90

  8 omega    9.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -180.0000 40

  9 omega   75.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 46

 10 omega   72.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 26

 11 omega   25.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 75

 12 omega   75.00  126.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -90.0000 51

 13 omega   40.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 52

 14 omega   39.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 71

 15 omega   47.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 68

 16 omega   52.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 51

 17 omega  137.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -120.0000 41

 18 omega  106.00  132.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 26

 19 omega   37.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 53

 20 omega   60.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -60.0000 37

 21 omega   45.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -180.0000 79

 22 omega   37.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 55

 23 omega   35.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 53

 24 omega   37.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 55

 25 omega   34.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 59

 26 omega   66.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 38

 27 omega   64.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 29

 28 omega   70.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -120.0000 44

 29 omega   52.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000    0.0000 46

 30 omega   36.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -120.0000 27

 31 omega  -62.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  131.0000  -27.0000 56

 32 omega  -22.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 91
;
_diffrn_orient_matrix_UB_11      -0.1481453000
_diffrn_orient_matrix_UB_12      -0.1105796000
_diffrn_orient_matrix_UB_13      -0.0377409000
_diffrn_orient_matrix_UB_21      -0.0557855000
_diffrn_orient_matrix_UB_22      -0.0527036000
_diffrn_orient_matrix_UB_23      0.0766851000
_diffrn_orient_matrix_UB_31      -0.0665427000
_diffrn_orient_matrix_UB_32      0.1145670000
_diffrn_orient_matrix_UB_33      0.0031184000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11011
_diffrn_reflns_theta_full        67.06
_diffrn_reflns_theta_max         67.06
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    11.264
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             790
_refine_diff_density_max         3.410
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+3.7750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                5636
_reflns_number_total             5791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta00061k2.cif
_cod_data_source_block           wxq-2336
_cod_original_cell_volume        1628.99(9)
_cod_database_code               7236045
_chemical_oxdiff_formula         'C H O Ce'
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, All O(H,H) groups
2.a Rotating group:
 O1W(H1Wa,H1Wb)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C27(H27a,H27b), C17(H17a,H17b), C29(H29a,H29b), C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C34(H34), C7(H7), C33(H33), C23(H23), C37(H37), C19(H19), C22(H22),
 C3(H3), C6(H6), C20(H20), C4(H4)
2.d Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C11(H11a,H11b,H11c), C13(H13a,H13b,H13c), C16(H16a,H16b,
 H16c)
;
_olex2_submission_special_instructions 'No special instructions were received'