Influence of alkyl substituents in 1,3-diethyl-2-thiobarbituric acid on the coordination environment in M(H2O)2(1,3-diethyl-2-thiobarbiturate)2 M = Ca2+, Sr2+
N. Golovnev; M. Molokeev; A. Samoilo; V. Atuchin; Journal of Coordination Chemistry 69 (2016) 957–965; doi:10.1080/00958972.2016.1149168

data_1542917
_publ_section_title
;
 Influence of alkyl substituents in 1,3-diethyl-2-thiobarbituric acid on
 the coordination environment in M(H2O)2(1,3-diethyl-2-thiobarbiturate)2 M
 = Ca2+, Sr2+
;
_journal_issue                   6
_journal_name_full               'Journal of Coordination Chemistry'
_journal_page_first              957
_journal_page_last               965
_journal_paper_doi               10.1080/00958972.2016.1149168
_journal_volume                  69
_journal_year                    2016
_chemical_formula_moiety         'C16 H26 Ca N4 O6 S2'
_chemical_formula_sum            'C16 H26 Ca N4 O6 S2'
_chemical_formula_weight         474.61
_chemical_name_systematic
;
Catena-bis (mu~2~-1,3-diethyl-2-thiobarbiturato-O,O')-diaqua-calcium
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3535(4)
_cell_length_b                   13.8812(7)
_cell_length_c                   16.9106(8)
_cell_measurement_temperature    298(2)
_cell_volume                     2195.64(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'SMART APEXII'
_diffrn_measurement_method       'phi and omega 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  0.0238
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.810
_diffrn_reflns_theta_min         2.409
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         3024
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0483P)^2^+0.6233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                2568
_reflns_number_total             3024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            CaH2O2Detba2.cif
_cod_data_source_block           c
_cod_database_code               1542917
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.801
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              58736
_shelx_hkl_checksum              11081
_cod_database_fobs_code 1542917