Syntheses and crystal structures of bis-(4-methyl-pyridine-κ<i>N</i>)bis-(seleno-cyanato-κ<i>N</i>)zinc(II) and <i>catena</i>-poly[[bis-(4-methyl-pyridine-κ<i>N</i>)cadmium(II)]-di-μ-seleno-cyanato-κ<sup>2</sup> <i>N</i>:<i>Se</i>;κ<sup>2</sup> <i>Se</i>:<i>N</i>].
Näther, Christian; Jess, Inke; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 136–141; doi:10.1107/S2056989023000920

data_2312163
_publ_section_title
;
 Syntheses and crystal structures of
 bis-(4-methyl-pyridine-&#x3ba;<i>N</i>)bis-(seleno-cyanato-&#x3ba;<i>N</i>)zinc(II)
 and
 <i>catena</i>-poly[[bis-(4-methyl-pyridine-&#x3ba;<i>N</i>)cadmium(II)]-di-&#x3bc;-seleno-cyanato-&#x3ba;<sup>2</sup>
 <i>N</i>:<i>Se</i>;&#x3ba;<sup>2</sup> <i>Se</i>:<i>N</i>].
;
_journal_coeditor_code           HB8052
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              136
_journal_page_last               141
_journal_paper_doi               10.1107/S2056989023000920
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Zn (N C Se)2 (C6 H7 N)2]'
_chemical_formula_moiety         'C14 H14 N4 Se2 Zn'
_chemical_formula_sum            'C14 H14 N4 Se2 Zn'
_chemical_formula_weight         461.58
_chemical_name_systematic
;
Bis(4-methylpyridine-\k<i>N</i>)bis(selenocyanato-\k<i>N</i>)zinc(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                   37.3964(18)
_cell_length_b                   18.4780(7)
_cell_length_c                   5.1164(2)
_cell_measurement_reflns_used    14188
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.18
_cell_volume                     3535.5(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_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  0.0271
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            14188
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         2.178
_exptl_absorpt_coefficient_mu    5.505
_exptl_absorpt_correction_T_max  0.5465
_exptl_absorpt_correction_T_min  0.3047
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.223
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 675 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.012(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1953
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0306P)^2^+2.9003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                1823
_reflns_number_total             1953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8052sup1.cif
_cod_data_source_block           I
_cod_database_code               2312163
_shelx_hkl_checksum              46942
_shelx_res_checksum              13195
_cod_database_fobs_code 2312163