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_1548245
_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 Eu N2 O12'
_chemical_formula_sum            'C44 H28 Eu N2 O12'
_chemical_formula_weight         928.64
_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     direct
_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                 94.951(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0374(6)
_cell_length_b                   15.5766(7)
_cell_length_c                   35.0554(17)
_cell_measurement_reflns_used    2080
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.5360
_cell_measurement_theta_min      3.5940
_cell_volume                     8180.4(6)
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega -101.00  -69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  178.0000 -120.0000 32

  2 omega  -20.00    5.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  -99.0000    0.0000 25

  3 omega   59.00  101.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000  -60.0000 42

  4 omega   30.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   57.0000  -90.0000 38

  5 omega  -52.00   61.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305    0.0000  120.0000 113
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0165329000
_diffrn_orient_matrix_UB_12      0.0334045000
_diffrn_orient_matrix_UB_13      0.0123862000
_diffrn_orient_matrix_UB_21      -0.0266286000
_diffrn_orient_matrix_UB_22      -0.0151949000
_diffrn_orient_matrix_UB_23      0.0143319000
_diffrn_orient_matrix_UB_31      0.0354574000
_diffrn_orient_matrix_UB_32      -0.0269897000
_diffrn_orient_matrix_UB_33      0.0073273000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.1469
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            16323
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.369
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98196
_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_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_platon_squeeze_details          'TITL wangj_eunoI 1 2/c 1 R = 0.07'
_refine_diff_density_max         2.485
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8012
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+32.0751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5040
_reflns_number_total             8012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03604c2.cif
_cod_data_source_block           wangj_euno3def
_cod_depositor_comments
'Adding full bibliography for 1548244--1548245.cif.'
_cod_original_cell_volume        8180.5(7)
_cod_database_code               1548245
_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
 C42-C41
 1.35 with sigma of 0.02
 C41-C40
 1.35 with sigma of 0.02
 C40-C39
 1.35 with sigma of 0.02
 C39-C38
 1.35 with sigma of 0.02
 C43-C38
 1.35 with sigma of 0.02
 C42-C43
 1.35 with sigma of 0.02
 C41-C42
 1.35 with sigma of 0.02
 C40-C41
 1.35 with sigma of 0.02
 C39-C40
 1.35 with sigma of 0.02
 C38-C39
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O11 \\sim C38 \\sim C43 \\sim C39 \\sim C40 \\sim C41 \\sim C44 \\sim O12 \\sim
C42 \\sim C37: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C43) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C37) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C31(H31), C1(H1), C2(H2), C11(H11), C34(H34), C8(H8), C3(H3),
 C7(H7), C10(H10), C18(H18), C15(H15), C19(H19), C36(H36), C25(H25), C23(H23),
 C24(H24), C26(H26), C28(H28), C42(H42), C43(H43), C44(H44), C39(H39), C40(H40)
;
_olex2_submission_special_instructions 'No special instructions were received'