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_1529220
_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         'C16 H28 Ca2 N8 O16 S4'
_chemical_formula_sum            'C16 H28 Ca2 N8 O16 S4'
_chemical_formula_weight         796.86
_chemical_name_systematic
; 
Bis[(\m~2~-2-thiobarbiturato-O,S)-(2-thiobarbiturato-O)]-octaaqua-di-calcium
;
_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                76.0700(10)
_cell_angle_beta                 84.5540(10)
_cell_angle_gamma                70.7330(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4180(8)
_cell_length_b                   9.1422(9)
_cell_length_c                   10.6741(11)
_cell_measurement_reflns_used    1675
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.42
_cell_volume                     752.55(13)
_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 1.000
_diffrn_measured_fraction_theta_max 0.901
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7398
_diffrn_reflns_theta_full        26.89
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6712
_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    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.1177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2745
_reflns_number_total             3898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CaHTBA2H2O4.cif
_cod_data_source_block           c
_cod_original_sg_symbol_Hall
;
-P 1
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1529220
_cod_database_fobs_code          1529220