A triboluminescent europium(III) complex
Zheng, Zhiping; Wang, Jiafu; Liu, Hui; Carducci, Michael D.; Peyghambarian, Nasser; Jabbourb, Ghassan E.; Acta Crystallographica Section C 58 (2002) m50–m52; doi:10.1107/S0108270101016432

data_2012406
_publ_section_title
;
 A triboluminescent europium(III) complex
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m50
_journal_page_last               m52
_journal_paper_doi               10.1107/S0108270101016432
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Eu (C8 H4 F3 O2 S)3 (C12 H12 N2)]'
_chemical_formula_moiety         'C36 H24 Eu F9 N2 O6 S3'
_chemical_formula_sum            'C36 H24 Eu F9 N2 O6 S3'
_chemical_formula_weight         999.71
_chemical_name_systematic
;
(4,4'-dimethyl-2,2'-bipyridyl)tris[3,3,3-trifluoro-1-(2-thenoyl)acetonato]-
europium(III)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.781(2)
_cell_length_b                   10.7159(12)
_cell_length_c                   17.8255(19)
_cell_measurement_reflns_used    5605
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.14
_cell_volume                     3969.5(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0350
_diffrn_reflns_av_sigmaI/netI    .0311
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47819
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        .23
_diffrn_standards_interval_count 1818
_diffrn_standards_number         344
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  .7115
_exptl_absorpt_correction_T_min  .6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2000)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .692
_refine_diff_density_min         -.413
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.020(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9109
_refine_ls_number_restraints     530
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          .0347
_refine_ls_R_factor_gt           .0261
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0226P)^2^+1.4129P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0573
_refine_ls_wR_factor_ref         .0616
_reflns_number_gt                7963
_reflns_number_total             9109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1611.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3969.6(7)
_cod_database_code               2012406
_cod_database_fobs_code          2012406