Crystal structure of seleno-<small>L</small>-cystine dihydrochloride
Görbitz, Carl Henrik; Levchenko, Vladimir; Semjonovs, Jevgenijs; Sharif, Mohamed Yusuf; Acta Crystallographica Section E 71 (2015) 726–729; doi:10.1107/S205698901501021X

data_2240798
_publ_section_title
;
 Crystal structure of seleno-<small>L</small>-cystine dihydrochloride
;
_journal_coeditor_code           WM5154
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              726
_journal_page_last               729
_journal_paper_doi               10.1107/S205698901501021X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H14 N2 O4 Se2 2+, 2(Cl -)'
_chemical_formula_moiety         'C6 H14 N2 O4 Se2 2+, 2(Cl -)'
_chemical_formula_sum            'C6 H14 Cl2 N2 O4 Se2'
_chemical_formula_weight         407.02
_chemical_name_common            'Seleno-<i>L</i>-cystine dihydrochloride'
_chemical_name_systematic
;
(<i>R</i>,<i>R</i>)-1,1'-Dicarboxy-2,2'-(diselanediyl)diethanaminium dichloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.2190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.8045(16)
_cell_length_b                   5.2529(4)
_cell_length_c                   7.2719(6)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.20
_cell_measurement_theta_min      2.22
_cell_volume                     702.03(10)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Advance single-crystal CCD'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_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  0.0243
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11089
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.208
_diffrn_reflns_theta_min         2.216
_exptl_absorpt_coefficient_mu    5.647
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.552
_refine_diff_density_min         -0.874
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1708 quotients
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.044(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+0.0040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                4080
_reflns_number_total             4209
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5154sup1.cif
_cod_data_source_block           I
_cod_database_code               2240798
_cod_database_fobs_code          2240798
_shelx_hkl_checksum              51631
_shelx_res_checksum              74624