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_7237296
_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 Eu0.33 O12 Tb0.67'
_chemical_formula_sum            'C15 H15 Eu0.33 O12 Tb0.67'
_chemical_formula_weight         543.87
_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             2015-11-11
_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                 100.134(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1778(6)
_cell_length_b                   16.0639(4)
_cell_length_c                   10.2487(3)
_cell_measurement_reflns_used    3092
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0310
_cell_measurement_theta_min      3.5610
_cell_volume                     3594.26(17)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_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  -25.00   12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4284  -77.0000  -30.0000 37

  2 omega  -58.00   16.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4284  107.0000  116.0000 74

  3 omega   15.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2409   38.0000  -90.0000 53

  4 omega   -2.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2409   38.0000  -30.0000 59
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0119303000
_diffrn_orient_matrix_UB_12      0.0408987000
_diffrn_orient_matrix_UB_13      -0.0014377000
_diffrn_orient_matrix_UB_21      -0.0292932000
_diffrn_orient_matrix_UB_22      0.0166115000
_diffrn_orient_matrix_UB_23      0.0038724000
_diffrn_orient_matrix_UB_31      0.0075423000
_diffrn_orient_matrix_UB_32      -0.0000725000
_diffrn_orient_matrix_UB_33      0.0701237000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7528
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.852
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70557
_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    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2123
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+13.1922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                2823
_reflns_number_total             3164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc00832a2.cif
_cod_data_source_block           shi_320_cotu
_cod_original_cell_volume        3594.27(15)
_cod_database_code               7237296
_chemical_oxdiff_formula         'C15 H15 O20 Eu2 Tb1'
_chemical_oxdiff_usercomment     Eu2Tb(3:1)
_reflns_odcompleteness_completeness 99.82
_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. Shared sites
{Tb1, Eu1}
3. Restrained distances
 O8X-C11X = O8-C11
 1.28 with sigma of 0.01
 O3W-H3WB = O3W-H3WA
 0.86 with sigma of 0.01
 H3WA-H3WB
 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
4. Uiso/Uaniso restraints and constraints
Uanis(Tb1) = Uanis(Eu1)
Uiso(O8X) = Uiso(O8)
Uiso(O4W) = Uiso(O7X)
Uiso(O3W) = Uiso(O7)
5. Others
 Fixed Sof: Tb1(0.66667) Eu1(0.33333) O3W(0.5) O7X(0.5) O8X(0.5) C11X(0.5)
 C15X(0.5) H15X(0.5) O0AA(0.5) C12X(0.5) C13X(0.5) H13X(0.5) C14X(0.5)
 H14X(0.5) O4W(0.5) H4WA(0.5) H4WB(0.5) O7(0.5) H3WA(0.5) H3WB(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)
6.a Riding coordinates:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB), O7(H3WA,H3WB)
6.b Rotating group:
 O1W(H1WA,H1WB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C15X(H15X), C13X(H13X),
 C14X(H14X), C13(H13), C14(H14), C15(H15)
6.d Fitted pentagon refined as free rotating group:
 C15X(O0AA,C12X,C13X,C14X), C13(C14,C15,O9,C12)
;
_olex2_submission_special_instructions 'No special instructions were received'