Bis(<i>N</i>,<i>N</i>-diethyl-4-methyl-4-piperazine-1-carboxamide) tetra-kis-(iso-thio-cyanato-κ<i>N</i>)-cobalt(II), a model compound for the blue color developed in the Scott test.
Oliver, Allen G.; Lockwood, Tracy-Lynn E; Zinna, Jessica; Lieberman, Marya; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 163–166; doi:10.1107/S2056989023000981

data_2312065
_publ_section_title
;
 Bis(<i>N</i>,<i>N</i>-diethyl-4-methyl-4-piperazine-1-carboxamide)
 tetra-kis-(iso-thio-cyanato-&#x3ba;<i>N</i>)-cobalt(II), a model compound
 for the blue color developed in the Scott test.
;
_journal_coeditor_code           ZL5041
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              163
_journal_page_last               166
_journal_paper_doi               10.1107/S2056989023000981
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '(C10 H22 N3 O)2 [Co (N C S)4]'
_chemical_formula_moiety         '2(C10 H22 N3 O +), C4 Co N4 S4 2-'
_chemical_formula_sum            'C24 H44 Co N10 O2 S4'
_chemical_formula_weight         691.86
_chemical_name_systematic
;
Bis(<i>N</i>,<i>N</i>-diethyl-4-methyl-4-piperazine-1-carboxamide)
tetrakis(isothiocyanto-\k<i>N</i>)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.150(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.915(2)
_cell_length_b                   9.8192(13)
_cell_length_c                   19.954(3)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.27
_cell_volume                     3509.4(8)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66480
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.437
_diffrn_reflns_theta_min         1.137
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.8096
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       rod
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         8799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+2.9287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                6514
_reflns_number_total             8799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl5041sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312065
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              65082
_shelx_res_checksum              19276
_cod_database_fobs_code 2312065