Synthesis and thermal decomposition of Zn(tda)H2O [tda = S(CH(2)COO)2(2-)].
Wu, Ming-Cheng; Lee, Chi-Shen; Inorganic chemistry 45 (2006) 9634–9636; doi:10.1021/ic061531c

data_4350589
_publ_section_title
;
 Synthesis and thermal decomposition of Zn(tda)H2O [tda =
 S(CH(2)COO)2(2-)].
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9634
_journal_page_last               9636
_journal_paper_doi               10.1021/ic061531c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C2 H5 O3 S4 Zn'
_chemical_formula_weight         270.67
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 114.165(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   16.4154(17)
_cell_length_b                   5.2133(6)
_cell_length_c                   16.4210(17)
_cell_measurement_reflns_used    8154
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.36
_cell_volume                     1282.1(2)
_computing_cell_refinement       'Bruker Smart Apex'
_computing_data_collection       'Bruker Smart Apex'
_computing_data_reduction        'Bruker Smart Apex'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8154
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.796
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.673378
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 The absorption correction was based on 3540 symmetry-equivalent reflections
 using the SADABS program. Sheldric, G. M. (1996). SADABS. Bruker Area Detector 
 Absorption Correction Software. University of Gottingen, Germany. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          1.5
_refine_diff_density_max         2.190
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(12)
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          2.358
_refine_ls_shift/su_mean         0.441
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2338
_reflns_number_total             5116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061531csi20061011_113843.cif
_cod_data_source_block           Zn_tda_H2O
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4350589