Crystal structure of dipotassium <i>N</i>-carbodithioato-<small>L</small>-prolinate trihydrate
Liebing, Phil; Acta Crystallographica Section E 73 (2017) 1375–1378; doi:10.1107/S2056989017011999

data_2242293
_publ_section_title
;
 Crystal structure of dipotassium
 <i>N</i>-carbodithioato-<small>L</small>-prolinate trihydrate
;
_journal_coeditor_code           ZL2712
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1375
_journal_page_last               1378
_journal_paper_doi               10.1107/S2056989017011999
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[K2 (C6 H7 N O2 S2) (H2 O)3]'
_chemical_formula_moiety         'C6 H13 K2 N O5 S2'
_chemical_formula_sum            'C6 H13 K2 N O5 S2'
_chemical_formula_weight         321.49
_chemical_name_systematic
;
Poly[tri-\m-aqua-(\m-2-carboxylatopyrrolidine-1-carbodithioato)dipotassium]
;
_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
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1700(3)
_cell_length_b                   8.9723(4)
_cell_length_c                   19.8379(7)
_cell_measurement_reflns_used    10736
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.162
_cell_measurement_theta_min      2.491
_cell_volume                     1276.20(9)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA and X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.991
_diffrn_reflns_theta_min         2.491
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.7407
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-AREA and X-RED; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.217
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 979 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       0.0051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0175P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                2511
_reflns_number_total             2794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2712sup1.cif
_cod_data_source_block           I
_cod_database_code               2242293
_shelx_estimated_absorpt_t_min   0.650
_shelx_estimated_absorpt_t_max   0.929
_shelx_hkl_checksum              21568
_shelx_res_checksum              42724
_cod_database_fobs_code 2242293