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_7236049
_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         'C33 H27 O7.5 Yb'
_chemical_formula_sum            'C33 H27 O7.58 Yb'
_chemical_formula_weight         717.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.7626(14)
_cell_length_b                   34.950(2)
_cell_length_c                   5.7721(4)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0430
_cell_measurement_theta_min      3.6940
_cell_volume                     6609.4(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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      293(2)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
  1 omega  -10.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 45

  2 omega   16.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 31

  3 omega   41.00   69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 28

  4 omega  -17.00   10.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 27

  5 omega   30.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000 -150.0000 48

  6 omega   13.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000 -120.0000 113

  7 omega   36.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 54

  8 omega   90.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 25

  9 omega   61.00  110.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   60.0000 49

 10 omega   46.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 41

 11 omega   39.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 33

 12 omega   36.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 35

 13 omega  115.00  151.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   60.0000 36

 14 omega   57.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 34
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0422708000
_diffrn_orient_matrix_UB_12      -0.0174040000
_diffrn_orient_matrix_UB_13      -0.0496733000
_diffrn_orient_matrix_UB_21      0.0199295000
_diffrn_orient_matrix_UB_22      -0.0393767000
_diffrn_orient_matrix_UB_23      -0.0406702000
_diffrn_orient_matrix_UB_31      -0.0050179000
_diffrn_orient_matrix_UB_32      -0.0095236000
_diffrn_orient_matrix_UB_33      0.2591011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            13741
_diffrn_reflns_theta_full        70.83
_diffrn_reflns_theta_max         70.83
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2845
_platon_squeeze_details
;
;
_refine_diff_density_max         5.500
_refine_diff_density_min         -7.066
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1248
_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^)+(0.1561P)^2^+100.0651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3352
_refine_ls_wR_factor_ref         0.3658
_reflns_number_gt                4120
_reflns_number_total             6250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta00061k2.cif
_cod_data_source_block           wxq-2344-10-12
_cod_original_cell_volume        6609.3(7)
_cod_database_code               7236049
_chemical_oxdiff_formula         'C H O N Yb'
_reflns_odcompleteness_completeness 99.67
_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
2. Restrained distances
 C22-C25
 1.5 with sigma of 0.02
3. Rigid bond restraints
 O4, C25
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 O3, C25
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C26(H26a,H26b), C18(H18a,H18b)
5.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C32(H32), C31(H31), C16(H16), C20(H20), C12(H12),
 C13(H13), C15(H15), C24(H24), C21(H21), C23(H23)
5.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C7(H7a,H7b,H7c)
;
_olex2_submission_special_instructions 'No special instructions were received'