Crystal structures of two barium 2-thiobarbiturate complexes
Golovnev, Nicolay; Molokeev, Maxim; Journal of Structural Chemistry 55 (2014) 871–; doi:10.1134/S0022476614050114

data_1529219
_publ_section_title
;
 Crystal structures of two barium 2-thiobarbiturate complexes
;
_journal_issue                   5
_journal_name_full               'Journal of Structural Chemistry'
_journal_page_first              871
_journal_paper_doi               10.1134/S0022476614050114
_journal_volume                  55
_journal_year                    2014
_chemical_formula_moiety         'C8 H12 Ba N4 O7 S2, 2(H2 O)'
_chemical_formula_sum            'C8 H16 Ba N4 O9 S2'
_chemical_formula_weight         513.71
_chemical_name_systematic
; 
catena-(\m~4~-2-thiobarbiturato-O,O,O',S)-(2-thiobarbiturato-O)-
(\m~2~-aqua)-diaqua-barium 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.674(2)
_cell_angle_beta                 99.491(2)
_cell_angle_gamma                101.683(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1339(13)
_cell_length_b                   9.8527(14)
_cell_length_c                   10.0198(14)
_cell_measurement_temperature    296(2)
_cell_volume                     836.3(2)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8191
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.88
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.758
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                3255
_reflns_number_total             4325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            BaHTBA2H2O5.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-P 1
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1529219
_cod_database_fobs_code          1529219