Crystal structure of polymer hexaaqua-hexakis(2-thiobarbiturato) dieuropium(III)
Golovnev, Nicolay; Molokeev, Maxim; Russian Journal of Coordination Chemistry 40 (2014) 648–; doi:10.1134/S1070328414090036

data_1529230
_publ_section_title
;
 Crystal structure of polymer hexaaqua-hexakis(2-thiobarbiturato)
 dieuropium(III)
;
_journal_issue                   9
_journal_name_full               'Russian Journal of Coordination Chemistry'
_journal_page_first              648
_journal_paper_doi               10.1134/S1070328414090036
_journal_volume                  40
_journal_year                    2014
_chemical_formula_moiety         'C12 H15 Eu N6 O9 S3'
_chemical_formula_sum            'C12 H15 Eu N6 O9 S3'
_chemical_formula_weight         635.44
_chemical_name_systematic
; 
[tetrakis(mu~2~-thiobarbiturato-O,O')-bis(thiobarbiturato-O)-hexaaqua-dieuropium]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_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                 110.0030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1033(4)
_cell_length_b                   10.0988(4)
_cell_length_c                   15.4061(5)
_cell_measurement_reflns_used    6291
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.89
_cell_measurement_theta_min      2.41
_cell_volume                     2061.87(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 Apex CCD area detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24629
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.66
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_T_max  0.4972
_exptl_absorpt_correction_T_min  0.4178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.413
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         9426
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0274P)^2^+1.3193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                6870
_reflns_number_total             9426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            EuHTBA3H2O3.cif
_cod_data_source_block           z
_cod_original_sg_symbol_Hall
;
-P 2yac
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               1529230
_cod_database_fobs_code          1529230