4-Dimethylaminopyridinium tetrakis[3,3,3-trifluoro-1-(2-thienylcarbonyl)prop-1-en-2-olato]europate(III)
Wei, Xiu-Cheng; Bian, Yu-Kun; Yu, Kai-Bei; He, De-Yan; Acta Crystallographica Section E 63 (2007) m2566–m2566; doi:10.1107/S1600536807045667

data_2215674
_publ_section_title
;4-Dimethylaminopyridinium
 tetrakis[3,3,3-trifluoro-1-(2-thienylcarbonyl)prop-1-en-2-olato]europate(III)
;
_journal_coeditor_code           TK2189
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2566
_journal_page_last               m2566
_journal_paper_doi               10.1107/S1600536807045667
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C7 H11 N2) [Eu (C8 H4 F3 O2 S)4]'
_chemical_formula_moiety         'C7 H11 N2 , C32 H16 Eu F12 O8 S4 -'
_chemical_formula_sum            'C39 H27 Eu F12 N2 O8 S4'
_chemical_formula_weight         1159.83
_chemical_melting_point          422
_chemical_name_systematic
;
4-Dimethylaminopyridinium
tetrakis[3,3,3-trifluoro-1-(2-thienylcarbonyl)prop-1-en-2-olato]europate(III)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0202(4)
_cell_length_b                   18.9160(3)
_cell_length_c                   23.4108(4)
_cell_measurement_reflns_used    77909
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8865.7(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1998)'
_computing_publication_material  'SHELXTL (Siemens, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            82834
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.29
_refine_diff_density_min         -1.10
_refine_ls_extinction_coef       0.00046(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         10137
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+19.8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                9604
_reflns_number_total             10137
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2189.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_database_code               2215674
_cod_database_fobs_code          2215674