Crystal structure and some properties of europium(III) Catena-{tris(1,3-diethyl-2-thiobarbiturate)}
N.N. Golovnev; M.S. Molokeev; S.N. Vereshchagin; Journal of Structural Chemistry 57 (2016) 167–174; doi:10.1134/S0022476616010200

data_1543032
_publ_section_title
;
 Crystal structure and some properties of europium(III)
 Catena-{tris(1,3-diethyl-2-thiobarbiturate)}
;
_journal_issue                   1
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              167
_journal_page_last               174
_journal_paper_doi               10.1134/S0022476616010200
_journal_volume                  57
_journal_year                    2016
_chemical_formula_moiety         'C24 H33 Eu N6 O6 S3'
_chemical_formula_sum            'C24 H33 Eu N6 O6 S3'
_chemical_formula_weight         749.70
_chemical_name_systematic
;
Catena-{tris(mu~2~-1,3-diethyl-2-thiobarbiturato-O,O')}-europium(III)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.9330(10)
_cell_angle_beta                 109.7040(10)
_cell_angle_gamma                101.1610(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0205(2)
_cell_length_b                   11.8811(3)
_cell_length_c                   12.7312(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1479.88(5)
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18798
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.044
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+1.2197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6275
_reflns_number_total             7161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            EuDETBA3.cif
_cod_data_source_block           a
_cod_database_code               1543032
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              27152
_shelx_hkl_checksum              89673
_cod_database_fobs_code 1543032