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_2312164
_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          '[Cd (N C Se)2 (C6 H7 N)2]'
_chemical_formula_moiety         'C14 H14 Cd N4 Se2'
_chemical_formula_sum            'C14 H14 Cd N4 Se2'
_chemical_formula_weight         508.61
_chemical_name_systematic
<i>catena</i>-Poly[[bis(4-methylpyridine-\k<i>N</i>)cadmium(II)]-di-\m-selenocyanato-\k^2^<i>N</i>:<i>Se</i>;\k^2^<i>Se</i>:<i>N</i>]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 113.794(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.7296(11)
_cell_length_b                   9.4896(3)
_cell_length_c                   19.7364(10)
_cell_measurement_reflns_used    17056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.15
_cell_volume                     3552.5(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 0.993
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17056
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.002
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    5.325
_exptl_absorpt_correction_T_max  0.4459
_exptl_absorpt_correction_T_min  0.3206
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red and X-Shape; Stoe, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.628
_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     194
_refine_ls_number_reflns         3469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0229P)^2^+7.6388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                2911
_reflns_number_total             3469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8052sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312164
_shelx_hkl_checksum              75583
_shelx_res_checksum              66979
_cod_database_fobs_code 2312164