Crystal structure and properties of polymeric hexaaqua-hexakis- (2-thiobarbiturato)-disamarium(III)
N.N. Golovnev; M.S. Molokeev; I.V. Sterkhova; S.N. Vereshchagin; I.I. Golovneva; Journal of Structural Chemistry 58 (2017) 539–543; doi:10.1134/S0022476617030155

data_1546382
_publ_section_title
;
 Crystal structure and properties of polymeric hexaaqua-hexakis-
 (2-thiobarbiturato)-disamarium(III)
;
_journal_issue                   3
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              539
_journal_page_last               543
_journal_paper_doi               10.1134/S0022476617030155
_journal_volume                  58
_journal_year                    2017
_chemical_formula_moiety         'C12 H15 N6 O9 S3 Sm'
_chemical_formula_sum            'C12 H15 N6 O9 S3 Sm'
_chemical_formula_weight         633.83
_chemical_name_systematic
;
[tetrakis(mu~2~-thiobarbiturato-O,O')-
bis(thiobarbiturato-O)-hexaaqua-disamarium]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.408(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0717(10)
_cell_length_b                   10.0842(6)
_cell_length_c                   15.3230(11)
_cell_measurement_temperature    296(2)
_cell_volume                     2037.9(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.114
_diffrn_reflns_theta_min         2.434
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5350
_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    2.066
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.807
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6001
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+4.1422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5158
_reflns_number_total             6001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Sm2Htba6H2O6.cif
_cod_data_source_block           z
_cod_database_code               1546382
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.396
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              78750
_shelx_hkl_checksum              63215