Mechanistic Investigation of Inducing Triboluminescence in Lanthanide(III) β-Diketonate Complexes.
Wong, Ho-Yin; Lo, Wai-Sum; Chan, Wesley Ting Kwok; Law, Ga-Lai; Inorganic chemistry 56 (2017) 5135–5140; doi:10.1021/acs.inorgchem.7b00273

data_4345646
_publ_section_title
;
 Mechanistic Investigation of Inducing Triboluminescence in
 Lanthanide(III) \b-Diketonate Complexes.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5135
_journal_page_last               5140
_journal_paper_doi               10.1021/acs.inorgchem.7b00273
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C32 H16 Eu F12 O8 S4, C9 H20 N, H2 O'
_chemical_formula_sum            'C41 H38 Eu F12 N O9 S4'
_chemical_formula_weight         1196.92
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.7670(6)
_cell_length_b                   24.7670(6)
_cell_length_c                   16.3241(5)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.5
_cell_volume                     10013.3(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54071
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.712
_diffrn_reflns_theta_min         1.163
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0771 before and 0.0626 after correction. The Ratio of minimum to maximum transmission is 0.8244. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       block
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.441
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Flack x determined using 3076 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9354
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0622P)^2^+12.3822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                7848
_reflns_number_total             9354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00273_si_012.cif
_cod_data_source_block           wong0207wy
_cod_depositor_comments
'Adding full bibliography for 4345646--4345650.cif.'
_cod_original_cell_volume        10013.3(6)
_cod_database_code               4345646
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              20153
_shelx_hkl_checksum              78304