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_7236046
_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 N O8 Pr'
_chemical_formula_sum            'C38 H0.5 N O8 Pr'
_chemical_formula_weight         739.80
_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             2014-09-01
_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                90.135(3)
_cell_angle_beta                 93.963(3)
_cell_angle_gamma                113.872(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8432(3)
_cell_length_b                   10.0408(3)
_cell_length_c                   18.0453(7)
_cell_measurement_temperature    295
_cell_volume                     1626.11(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  -20.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 26

  2 omega  -69.00  -20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -120.0000 49

  3 omega  -32.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   92.0000   15.0000 57

  4 omega   -1.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -120.0000 25

  5 omega   37.00   76.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -120.0000 39

  6 omega    9.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  -90.0000 69

  7 omega   28.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -150.0000 82

  8 omega   41.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   60.0000 63

  9 omega   47.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000    0.0000 61

 10 omega   14.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   60.0000 52

 11 omega    4.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -90.0000 26

 12 omega   27.00  119.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000  -60.0000 92

 13 omega  127.00  172.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -180.0000 45

 14 omega   89.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -180.0000 35

 15 omega   46.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 41

 16 omega   90.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 25

 17 omega   51.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -30.0000 49

 18 omega   48.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 87

 19 omega   81.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  150.0000 94

 20 omega   84.00  149.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -120.0000 65

 21 omega  105.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 30

 22 omega   86.00  174.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000   90.0000 88

 23 omega   62.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 48

 24 omega   73.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000    0.0000 50

 25 omega   74.00  100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 26

 26 omega   58.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -150.0000 32

 27 omega   36.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 78

 28 omega   61.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 31

 29 omega   45.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   90.0000 45

 30 omega  -74.00   49.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -30.0000 123

 31 omega  -69.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -60.0000 91

 32 omega   22.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -30.0000 103
;
_diffrn_orient_matrix_UB_11      -0.1161753000
_diffrn_orient_matrix_UB_12      0.0087664000
_diffrn_orient_matrix_UB_13      -0.0593015000
_diffrn_orient_matrix_UB_21      -0.1246192000
_diffrn_orient_matrix_UB_22      -0.0769678000
_diffrn_orient_matrix_UB_23      0.0518822000
_diffrn_orient_matrix_UB_31      0.0209614000
_diffrn_orient_matrix_UB_32      0.1489364000
_diffrn_orient_matrix_UB_33      0.0335110000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10338
_diffrn_reflns_theta_full        62.00
_diffrn_reflns_theta_max         62.00
_diffrn_reflns_theta_min         4.82
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.958
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             717
_refine_diff_density_max         7.336
_refine_diff_density_min         -2.771
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.1042
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1425P)^2^+68.7782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2893
_refine_ls_wR_factor_ref         0.2919
_reflns_number_gt                4806
_reflns_number_total             5124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta00061k2.cif
_cod_data_source_block           2337
_cod_original_cell_volume        1626.10(10)
_cod_original_formula_sum        'C38 H0.50 N O8 Pr'
_cod_database_code               7236046
_chemical_oxdiff_formula         'C H O Nd'
_reflns_odcompleteness_completeness 99.79
_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:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C10(H10A,H10B), C18(H18A,H18B), C36(H36A,H36B), C35(H35A,
 H35B), C37(H37A,H37B)
2.c Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
2.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C13(H13), C31(H31), C20(H20), C24(H24), C23(H23),
 C28(H28), C21(H21), C32(H32), C29(H29), C16(H16)
2.e Idealised Me refined as rotating group:
 C7(H7C,H7D,H7E), C38(H38A,H38B,H38C), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'