Unusual hydrogen bonding in <small>L</small>-cysteine hydrogen fluoride
Minkov, V. S.; Ghazaryan, V. V.; Boldyreva, E. V.; Petrosyan, A. M.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615013601

data_2020066
_publ_section_title
;
 Unusual hydrogen bonding in <small>L</small>-cysteine hydrogen fluoride
;
_journal_coeditor_code           YF3089
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615013601
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '2C3 H8 N1 O2 S1 +, 2F -, C3 H7 N O2 S, H F'
_chemical_formula_moiety
'2(C3 H8 N1 O2 S1 +), 2(F -), C3 H7 N O2 S, H F'
_chemical_formula_sum            'C9 H24 F3 N3 O6 S3'
_chemical_formula_weight         423.52
_chemical_name_common
;
Bis(<i>L</i>-cysteinium) <i>L</i>-cysteine difluoride hydrogen fluoride
;
_chemical_name_systematic
;
Bis(<i>L</i>-cysteinium) difluoride--<i>L</i>-cysteine--hydrogen fluoride
(1/1/1)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.602(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8730(6)
_cell_length_b                   5.2291(2)
_cell_length_c                   15.3459(9)
_cell_measurement_reflns_used    20131
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      1.79
_cell_volume                     913.03(8)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2007)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2007)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2007)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and X-STEP32 (Stoe & Cie, 2000)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14224
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.9687
_exptl_absorpt_correction_T_min  0.8737
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.432
_refine_ls_abs_structure_details
;
Flack (1983), 1888 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                4013
_reflns_number_total             4386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yf3089sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2020066
_cod_database_fobs_code          2020066