Luminescence, Chemical Sensing and Mechanical Properties of Crystalline Materials Based on Lanthanide-Sulfonate Coordination Polymers
D'Vries, Richard Fernando; Gómez, Germán; Lionello, Diego E.; Fuertes, Cecilia; Soler-Illia, Galo; Ellena, Javier A.; RSC Adv.  (2016) –; doi:10.1039/C6RA23516F

data_7227078
_publ_section_title
;
 Luminescence, Chemical Sensing and Mechanical Properties of Crystalline
 Materials Based on Lanthanide-Sulfonate Coordination Polymers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23516F
_journal_year                    2016
_chemical_formula_moiety         'C52 H34 Ho2 N6 O14'
_chemical_formula_sum            'C52 H34 Ho2 N6 O14'
_chemical_formula_weight         1296.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-05-03 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                85.008(2)
_cell_angle_beta                 68.905(2)
_cell_angle_gamma                81.393(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6380(3)
_cell_length_b                   11.0224(4)
_cell_length_c                   11.0417(4)
_cell_measurement_reflns_used    17680
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.910
_cell_volume                     1193.57(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  template
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_number            4890
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         2.961
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_correction_T_min  0.7256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.028
_refine_diff_density_max         3.057
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0148(12)
_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   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3397
_reflns_number_total             4890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra23516f2.cif
_cod_data_source_block           Ho2benzoicNO3
_cod_database_code               7227078
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C22(H22), C23(H23),
  C24(H24)
;
_shelx_res_checksum              48818
_shelx_fab_checksum              53879
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'