Sensing properties, energy transfer mechanism and tuneable particle size processing of luminescent two-dimensional rare earth coordination networks
Godoy, Agustín A.; Gomez, Germán E.; Kaczmarek, Anna M.; Van Deun, Rik; Furlong, Octavio J.; Gándara, Felipe; Monge, María A.; Bernini, María C.; Narda, Griselda E.; Journal of Materials Chemistry C 5 (2017) 12409–; doi:10.1039/C7TC04006G

data_7236939
_publ_section_title
;
 Sensing properties, energy transfer mechanism and tuneable particle size
 processing of luminescent two-dimensional rare earth coordination
 networks
;
_journal_issue                   47
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12409
_journal_paper_doi               10.1039/C7TC04006G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         '[Ho(C7H4O3)(C4H4O4)0.5(H2O)]'
_chemical_formula_sum            'C18 H16 Ho2 O12'
_chemical_formula_weight         754.17
_chemical_name_systematic
'Holmium salicylate succinate coordination network'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-08-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-08-30 deposited with the CCDC.
2017-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.280(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.127(6)
_cell_length_b                   6.0937(16)
_cell_length_c                   7.625(2)
_cell_measurement_reflns_used    890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.17
_cell_measurement_theta_min      2.89
_cell_volume                     980.9(5)
_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      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1456
_diffrn_reflns_av_unetI/netI     0.1683
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5844
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.688
_diffrn_reflns_theta_max         24.688
_diffrn_reflns_theta_min         0.965
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.076
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.3609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1207 before and 0.0738 after correction. The Ratio of minimum to maximum transmission is 0.6384. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            pale-orange
_exptl_crystal_density_diffrn    2.554
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             708
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.616
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.514
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1648
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1278P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1068
_reflns_number_total             1648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04006g2.cif
_cod_data_source_block           5_a
_cod_database_code               7236939
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.738
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C00B \\sim C00C \\sim C3 \\sim C00G \\sim C009 \\sim C007: within 2A with sigma
of 0.00051 and sigma for terminal atoms of 0.00051
Uanis(O008) \\sim Ueq, Uanis(O00F) \\sim Ueq, Uanis(C006) \\sim Ueq, Uanis(C4)
\\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.01
3.a Rotating group:
 O00F(H00A,H00B)
3.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB)
3.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00G(H00G), C3(H3)
;
_olex2_submission_original_sample_id Ho_Saly_Suc
_olex2_submission_special_instructions 'No special instructions were received'