Structural and spectroscopic investigations on the quenching free luminescence of europium oxalate nanocrystals
Alexander, Dinu; Thomas, Kukku; Joy, Monu; Biju, P. R.; Unnikrishnan, N. V.; Joseph, Cyriac; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619005059

data_2021614
_publ_section_title
;
 Structural and spectroscopic investigations on the quenching free
 luminescence of europium oxalate nanocrystals
;
_journal_coeditor_code           QP3022
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619005059
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Eu2 (C2 O4)3 (H2 O1)6], 4.34H2 O1'
_chemical_formula_moiety         '[Eu2 (C2 O4)3 (H2 O1)6], 4.34(H2 O1)'
_chemical_formula_sum            'C3 H6 Eu O11.34'
_chemical_formula_weight         375.52
_chemical_name_systematic
;
Poly[[hexaaquatri-\m~2~-oxalato-dieuropium] 4.34-hydrate]
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 114.2810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0764(5)
_cell_length_b                   9.6272(4)
_cell_length_c                   10.1113(5)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      45.8
_cell_measurement_theta_min      2.92
_cell_volume                     982.84(8)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2012) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Bruker, 2012) and
VESTA (Momma & Izumi, 2011)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CMOS'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.989
_diffrn_reflns_theta_min         2.924
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    6.433
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.538
_exptl_crystal_description       block
_exptl_crystal_F_000             711
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.393
_refine_ls_extinction_coef       0.0152(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2017 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2875
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0133
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+0.5070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0296
_refine_ls_wR_factor_ref         0.0303
_reflns_number_gt                2672
_reflns_number_total             2875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3022sup1.cif
_cod_data_source_block           I
_cod_database_code               2021614
_shelx_estimated_absorpt_t_min   0.296
_shelx_estimated_absorpt_t_max   0.445
_shelx_hkl_checksum              18704
_shelx_res_checksum              33203
_cod_database_fobs_code 2021614