Novel double layer lanthanide metal-organic networks for sensing applications.
Wang, Jun; Zhang, Qiang-Sheng; Dou, Wei; Kirillov, Alexander M.; Liu, Wei-Sheng; Xu, Cong; Xu, Cai-Ling; Fang, Ran; Yang, Li-Zi; Dalton transactions (Cambridge, England : 2003) 47 (2018) 465–474; doi:10.1039/c7dt03604c

data_1548244
_publ_section_title
;
 Novel double layer lanthanide metal-organic networks for sensing
 applications.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              465
_journal_page_last               474
_journal_paper_doi               10.1039/c7dt03604c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C44 H28 N2 O12 Tb'
_chemical_formula_sum            'C44 H28 N2 O12 Tb'
_chemical_formula_weight         935.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-11-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-06 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.405(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9948(5)
_cell_length_b                   15.5788(5)
_cell_length_c                   35.0105(12)
_cell_measurement_reflns_used    3117
_cell_measurement_temperature    293.33(10)
_cell_measurement_theta_max      22.4660
_cell_measurement_theta_min      3.4940
_cell_volume                     8154.3(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.33(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega   10.00   89.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291   57.0000    0.0000 79

  2 omega  -48.00   77.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291    0.0000 -180.0000 125

  3 omega   -2.00   50.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4291  -77.0000 -120.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0348278000
_diffrn_orient_matrix_UB_12      0.0054707000
_diffrn_orient_matrix_UB_13      -0.0123787000
_diffrn_orient_matrix_UB_21      0.0305460000
_diffrn_orient_matrix_UB_22      0.0085186000
_diffrn_orient_matrix_UB_23      0.0160341000
_diffrn_orient_matrix_UB_31      0.0102217000
_diffrn_orient_matrix_UB_32      -0.0444043000
_diffrn_orient_matrix_UB_33      0.0015532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17359
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.446
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7172
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4659
_reflns_number_total             7172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03604c2.cif
_cod_data_source_block           wangj_tb
_cod_depositor_comments
'Adding full bibliography for 1548244--1548245.cif.'
_cod_database_code               1548244
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C37-O11
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C38 \\sim C39 \\sim O11 \\sim C44 \\sim
O12: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C43) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(O12) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C15(H15), C3(H3), C12(H12), C19(H19), C36(H36), C31(H31),
 C18(H18), C11(H11), C24(H24), C1(H1), C34(H34), C28(H28), C26(H26), C23(H23),
 C7(H7), C25(H25), C8(H8), C43(H43), C39(H39), C42(H42), C40(H40), C44(H44)
;
_olex2_submission_special_instructions 'No special instructions were received'