Preparation and X-ray analysis of potassium (2,3-dichlorophenyl)glucosinolate
Vo, Quan V.; Trenerry, Craige; Rochfort, Simone; White, Jonathan; Hughes, Andrew B.; Acta Crystallographica Section C 70 (2014) 588–594; doi:10.1107/S2053229614009115

data_2019551
_publ_section_title
;
 Preparation and X-ray analysis of potassium
 (2,3-dichlorophenyl)glucosinolate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              588
_journal_page_last               594
_journal_paper_doi               10.1107/S2053229614009115
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'K+, C13 H14 Cl2 N O9 S2 -, C1 H4 O1, C2 H6 O1'
_chemical_formula_moiety         'K+, C13 H14 Cl2 N O9 S2 -, C1 H4 O1, C2 H6 O1'
_chemical_formula_sum            'C16 H24 Cl2 K N O11 S2'
_chemical_formula_weight         580.48
_chemical_name_systematic
;
Potassium 2,3-dichlorophenylglucosinolate--ethanol--methanol (1/1/1)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.00430(10)
_cell_length_b                   15.5208(4)
_cell_length_c                   19.4586(4)
_cell_measurement_reflns_used    8197
_cell_measurement_temperature    115.00(10)
_cell_measurement_theta_max      77.4068
_cell_measurement_theta_min      2.8447
_cell_volume                     2417.40(9)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17993
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         77.615
_diffrn_reflns_theta_min         3.643
_exptl_absorpt_coefficient_mu    6.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.648
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.844
_refine_ls_abs_structure_details
;
Flack x determined using 1921 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.010(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0865P)^2^+3.0655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                4725
_reflns_number_total             5041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3222sup1.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 2019550--2019551.cif.'
_cod_database_code               2019551
_cod_database_fobs_code          2019551
_shelx_estimated_absorpt_t_min   0.110
_shelx_estimated_absorpt_t_max   0.811
_shelx_hkl_checksum              75200
_shelx_res_checksum              67993
_shelxl_version_number           2.014