Crystal structure of a salt with a protonated sugar cation and a cobalt(II) complex anion: (GlcN‒H, K)[Co(NCS)~4~]·2H~2~O
Peppel, Tim; Detert, Sabine M. L.; Vogel, Christian; Köckerling, Martin; IUCrData 4 (2019) x191142–; doi:10.1107/S2414314619011428

data_1552297
_publ_section_title
;
 Crystal structure of a salt with a protonated sugar cation and a
 cobalt(II) complex anion: (GlcN--H, K)[Co(NCS)~4~]&#x00B7;2H~2~O
;
_journal_coeditor_code           WM4108
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x191142
_journal_paper_doi               10.1107/S2414314619011428
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_iupac          '[K Co (C6 H14 N O5) (N C S)4 (H2 O)2]'
_chemical_formula_moiety
'(C6 H14 O5 N +), (K +), (C4 N4 S4 Co 2-), 2(H2 O)'
_chemical_formula_sum            'C10 H18 Co K N5 O7 S4'
_chemical_formula_weight         546.56
_chemical_name_systematic
Poly[diaqua[\m-<i>D</i>-(+)-glucosammonium]tri-\m-thiocyanato-thiocyanatocobalt(II)potassium(I)]
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           ciftab-2016
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3713(2)
_cell_length_b                   14.1059(3)
_cell_length_c                   15.7347(4)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      35.9835
_cell_measurement_theta_min      2.589
_cell_volume                     2079.98(8)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2014)
;
_computing_publication_material
;
<i>ciftab2016</i> (K\"ockerling, 2016)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-X8 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24428
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         36.366
_diffrn_reflns_theta_min         2.589
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.676
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2715 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         9699
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0187P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                7503
_reflns_number_total             9699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4108sup1.cif
_cod_data_source_block           I
_cod_database_code               1552297
_shelx_estimated_absorpt_t_min   0.449
_shelx_estimated_absorpt_t_max   0.930
_shelx_hkl_checksum              56465
_shelx_res_checksum              66811
_shelxl_version_number           201.4
_cod_database_fobs_code 1552297