Heteronuclear {TbxEu1−x} furoate 1D polymers presenting luminescent properties and SMM behavior
Bartolomé, E.; Bartolomé, J.; Arauzo, A.; Luzón, J.; Cases, R.; Fuertes, S.; Sicilia, V.; Sánchez-Cano, A. I.; Aporta, J.; Melnic, S.; Prodius, D.; Shova, S.; Journal of Materials Chemistry C 6 (2018) 5286–; doi:10.1039/C8TC00832A

data_7237294
_publ_section_title
;
 Heteronuclear {TbxEu1&#x2212;x} furoate 1D polymers presenting
 luminescent properties and SMM behavior
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5286
_journal_paper_doi               10.1039/C8TC00832A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C15 H15 Eu O12'
_chemical_formula_sum            'C15 H15 Eu O12'
_chemical_formula_weight         539.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-11-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-24 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.064(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.0253(17)
_cell_length_b                   15.9315(9)
_cell_length_c                   10.2459(7)
_cell_measurement_reflns_used    3195
_cell_measurement_temperature    160.1(6)
_cell_measurement_theta_max      28.6710
_cell_measurement_theta_min      1.8460
_cell_volume                     3539.9(4)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      160.1(6)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -41.00  -12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1690   77.0000    0.0000 29

  2 omega  -91.00  -64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1690 -178.0000   30.0000 27

  3 omega  -46.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6690  -38.0000    0.0000 87

  4 omega  -53.00   31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6690  -38.0000  120.0000 84
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0262169000
_diffrn_orient_matrix_UB_12      -0.0233698000
_diffrn_orient_matrix_UB_13      -0.0297344000
_diffrn_orient_matrix_UB_21      -0.0001685000
_diffrn_orient_matrix_UB_22      0.0216409000
_diffrn_orient_matrix_UB_23      -0.0606962000
_diffrn_orient_matrix_UB_31      0.0194946000
_diffrn_orient_matrix_UB_32      -0.0310989000
_diffrn_orient_matrix_UB_33      -0.0197460000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6257
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.59
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.610
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47342
_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    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.958
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2897
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0279P)^2^+40.4999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                2547
_reflns_number_total             2897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc00832a2.cif
_cod_data_source_block           shi_2676_sime
_cod_database_code               7237294
_chemical_oxdiff_formula         'C18 H20 O15 Eu1'
_chemical_oxdiff_usercomment     Eu_Fur
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4W-H4WA = O4W-H4WB = O3W-H3WB = O3W-H3WA
 0.86 with sigma of 0.01
 H4WA-H4WB
 1.4 with sigma of 0.01
 H3WB-H3WA
 1.4 with sigma of 0.01
 O7-C11 \\sim O7X-C11X
 with sigma of 0.01
 O8X-C11X \\sim O8-C11
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(O7) = Uiso(O8) = Uiso(O7X) = Uiso(O8X)
Uanis(C12X) = Uanis(C13X) = Uanis(C14X) = Uanis(C15X) = Uanis(O9X) = Uanis(C13)
= Uanis(C14) = Uanis(C15) = Uanis(O9) = Uanis(C12) = Uanis(C11) = Uanis(C11X)
4. Others
 Fixed Sof: O3W(0.5) H3WA(0.5) H3WB(0.5) O7(0.5) O8(0.5) C11(0.5) C13(0.5)
 H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) O9(0.5) C12(0.5) O4W(0.5)
 H4WA(0.5) H4WB(0.5) O7X(0.5) O8X(0.5) O9X(0.5) C11X(0.5) C12X(0.5) C13X(0.5)
 H13X(0.5) C14X(0.5) H14X(0.5) C15X(0.5) H15X(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C13X(H13X), C14X(H14X), C15X(H15X)
5.c Fitted pentagon refined as free rotating group:
 C13(C14,C15,O9,C12)
;
_olex2_date_sample_data_collection 2014-08-05
_olex2_submission_special_instructions 'No special instructions were received'