(Acetato-κ<i>O</i>){2-[(2-aminoethyl-κ<i>N</i>)disulfanyl]ethanaminium}dichloridozinc(II)
Kuwamura, Naoto; Laskar, Payel; Konno, Takumi; IUCrData 1 (2016) x160105–; doi:10.1107/S241431461600105X

data_1542488
_publ_section_title
;
 (Acetato-\k<i>O</i>){2-[(2-aminoethyl-\k<i>N</i>)disulfanyl]ethanaminium}dichloridozinc(II)
;
_journal_coeditor_code           GW2155
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160105
_journal_paper_doi               10.1107/S241431461600105X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Zn (C4 H13 N2 S2) (C2 H3 O2) Cl2]'
_chemical_formula_moiety         'C6 H16 Cl2 N2 O2 S2 Zn'
_chemical_formula_sum            'C6 H16 Cl2 N2 O2 S2 Zn'
_chemical_formula_weight         348.60
_chemical_name_systematic
(Acetato-\k<i>O</i>){2-[(2-aminoethyl-\k<i>N</i>)disulfanyl]ethan-1-aminium}dichloridozinc(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                68.331(14)
_cell_angle_beta                 81.936(15)
_cell_angle_gamma                71.917(12)
_cell_formula_units_Z            2
_cell_length_a                   6.907(4)
_cell_length_b                   10.320(7)
_cell_length_c                   10.707(7)
_cell_measurement_reflns_used    1503
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      3.11
_cell_volume                     673.9(7)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 2000)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 2000)
;
_computing_data_reduction
;
PROCESS-AUTO (Rigaku, 2000)
;
_computing_molecular_graphics
;
<i>Yadokari-XG</i> (Kabuto <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>Yadokari-XG</i> (Kabuto <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS 7'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5387
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.104
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0573P)^2^+0.1490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                2471
_reflns_number_total             3039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gw2155sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542488.cif.'
_cod_original_cell_volume        674.0(8)
_cod_database_code               1542488
_cod_database_fobs_code          1542488
_shelx_hkl_checksum              22521
_shelx_res_checksum              54897