Bis(1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane)tetraisothiocyanatocobalt(II)
Giltzau, Niels Ole; Köckerling, Martin; IUCrData 5 (2020) x200023–; doi:10.1107/S2414314620000231

data_1557177
_publ_section_title
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 Bis(1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane)tetraisothiocyanatocobalt(II)
;
_journal_coeditor_code           WM4120
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x200023
_journal_paper_doi               10.1107/S2414314620000231
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          '[Co (C18 H37 N2)2 (N C S)4]'
_chemical_formula_moiety         'C40 H74 Co N8 S4'
_chemical_formula_sum            'C40 H74 Co N8 S4'
_chemical_formula_weight         854.24
_chemical_melting_point          331
_chemical_name_systematic
;
Bis(1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane)tetraisothiocyanatocobalt(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'form.cif (version 2.0)'
_cell_angle_alpha                83.782(4)
_cell_angle_beta                 81.868(4)
_cell_angle_gamma                71.189(4)
_cell_formula_units_Z            1
_cell_length_a                   7.4840(10)
_cell_length_b                   8.5870(10)
_cell_length_c                   18.523(2)
_cell_measurement_reflns_used    4916
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.6195
_cell_measurement_theta_min      2.5115
_cell_volume                     1113.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2019)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXS (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII 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  0.0844
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35032
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.532
_diffrn_reflns_theta_min         2.678
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2017)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    none
_exptl_crystal_description       leaf
_exptl_crystal_F_000             461
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         6802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0377P)^2^+0.2890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                4509
_reflns_number_total             6802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4120sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1112.9(2)
_cod_database_code               1557177
_cod_database_fobs_code          1557177
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              9614
_shelx_res_checksum              88014
_shelxl_version_number           201.4