Synthesis, crystal structure and properties of bis(isoselenocyanato-κN)tetrakis(4-methoxypyridine-κN)cobalt(II)
Näther, Christian; Jess, Inke; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 216–220; doi:10.1107/S2056989023001391

data_2022733
_publ_section_title
;
 Synthesis, crystal structure and properties of
 bis(isoselenocyanato-\kN)tetrakis(4-methoxypyridine-\kN)cobalt(II)
;
_journal_coeditor_code           PK2678
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              216
_journal_page_last               220
_journal_paper_doi               10.1107/S2056989023001391
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Co (N C Se)2 (C6 H7 N1 O1)4]'
_chemical_formula_moiety         'C26 H28 Co N6 O4 Se2'
_chemical_formula_sum            'C26 H28 Co N6 O4 Se2'
_chemical_formula_weight         705.39
_chemical_name_systematic
;
Bis(isoselenocyanato-\k<i>N</i>)tetrakis(4-methoxypyridine-\k<i>N</i>)cobalt(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0531(2)
_cell_length_b                   17.3479(4)
_cell_length_c                   34.3141(5)
_cell_measurement_reflns_used    56525
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.004
_cell_measurement_theta_min      1.187
_cell_volume                     5984.4(2)
_computing_cell_refinement
;
X-Area (Stoe, 2008)
;
_computing_data_collection
;
X-Area (Stoe, 2008)
;
_computing_data_reduction
;
X-Area (Stoe, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            56525
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.004
_diffrn_reflns_theta_min         1.187
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_T_max  0.738
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe, 2008)
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+4.2748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                5130
_reflns_number_total             5862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2678sup1.cif
_cod_data_source_block           I
_cod_database_code               2022733
_shelx_hkl_checksum              13154
_shelx_res_checksum              71124
_cod_database_fobs_code 2022733