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_7237295
_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 Eu0.7 O12 Tb0.3'
_chemical_formula_sum            'C15 H15 Eu0.7 O12 Tb0.3'
_chemical_formula_weight         541.32
_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             2015-11-12
_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                 100.172(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.985(8)
_cell_length_b                   15.883(6)
_cell_length_c                   10.192(4)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.320
_cell_measurement_theta_min      1.534
_cell_volume                     3503(2)
_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      100.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8880
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.785
_exptl_absorpt_correction_T_max  0.6194
_exptl_absorpt_correction_T_min  0.3594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_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    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2117
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.822
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0198P)^2^+47.4842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2934
_reflns_number_total             3043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc00832a2.cif
_cod_data_source_block           eutb
_cod_original_formula_sum        'C15 H15 Eu0.70 O12 Tb0.30'
_cod_database_code               7237295
_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
{Eu1, Tb1}
3. Restrained distances
 C5-O7X_$1 \\sim C5-O7_$1 \\sim C11_$1-C11_$1
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(O9) = Uanis(C14) = Uanis(C13) = Uanis(C15) = Uanis(C12X) =
Uanis(C15X) = Uanis(O9X) = Uanis(C13X) = Uanis(C14X)
Uanis(C11X) = Uanis(C11)
Uanis(Tb1) = Uanis(Eu1)
Uiso(O3W) = Uiso(O7)
5. Others
 Fixed Sof: Tb1(0.3) Eu1(0.7) O4W(0.5) H4WA(0.5) H4WB(0.5) O3W(0.5) O7(0.5)
 H3WA(0.5) H3WB(0.5) O8(0.5) O9(0.5) C11(0.5) C12(0.5) C13(0.5) H13(0.5)
 C14(0.5) H14(0.5) C15(0.5) H15(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)
6.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB), O7(H3WA,H3WB)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C5(H5), C13X(H13X), C14X(H14X), C15X(H15X)
;
_olex2_submission_special_instructions 'No special instructions were received'