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_4345650
_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         'C60 H44 Eu O8, C6 H16 N'
_chemical_formula_sum            'C66 H60 Eu N O8'
_chemical_formula_weight         1147.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
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_cell_angle_alpha                90.00
_cell_angle_beta                 120.1653(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.6179(10)
_cell_length_b                   9.1540(3)
_cell_length_c                   25.3121(8)
_cell_measurement_reflns_used    8266
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      2.36
_cell_volume                     5933.3(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0566
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35707
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.7317
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SAINT ver 7.68a; BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.835(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         12473
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0381P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                8013
_reflns_number_total             12473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00273_si_005.cif
_cod_data_source_block           bcwhy03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4345646--4345650.cif.
;
_cod_original_cell_volume        5933.3(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4345650