Calcium and strontium thiobarbiturates with discrete and polymeric structures
Golovnev, Nicolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor; Journal of Coordination Chemistry 66 (2013) 4119–; doi:10.1080/00958972.2013.860450

data_1529222
_publ_section_title
;
 Calcium and strontium thiobarbiturates with discrete and polymeric
 structures
;
_journal_issue                   23
_journal_name_full               'Journal of Coordination Chemistry'
_journal_page_first              4119
_journal_paper_doi               10.1080/00958972.2013.860450
_journal_volume                  66
_journal_year                    2013
_chemical_formula_moiety         'C8 H16 Ca N4 O9 S2, 2(H2 O)'
_chemical_formula_sum            'C8 H20 Ca N4 O11 S2'
_chemical_formula_weight         452.50
_chemical_name_systematic
; 
Bis(2-thiobarbiturato-O)-pentaaqua-calcium dihydrate 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9805(16)
_cell_length_b                   8.4004(10)
_cell_length_c                   17.069(2)
_cell_measurement_reflns_used    6133
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.39
_cell_volume                     1861.2(4)
_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 0.000
_diffrn_measured_fraction_theta_max 0.967
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16498
_diffrn_reflns_theta_full        2.00
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5652
_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    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0476P)^2^+0.4494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                2150
_reflns_number_total             2551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CaHTBA2H2O7.cif
_cod_data_source_block           a
_cod_original_sg_symbol_Hall
;
-P 2n 2ab
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               1529222
_cod_database_fobs_code          1529222