Crystal structure of bis(isonicotinamide-κ<i>N</i>^1^)bis(thiocyanato-κ<i>N</i>)zinc
Neumann, Tristan; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 72 (2016) 922–925; doi:10.1107/S2056989016008963

data_2241715
_publ_section_title
;
 Crystal structure of
 bis(isonicotinamide-\k<i>N</i>^1^)bis(thiocyanato-\k<i>N</i>)zinc
;
_journal_coeditor_code           WM5297
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              922
_journal_page_last               925
_journal_paper_doi               10.1107/S2056989016008963
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn (N C S)2 (C6 H6 N2 O)2]'
_chemical_formula_moiety         'C14 H12 N6 O2 S2 Zn'
_chemical_formula_sum            'C14 H12 N6 O2 S2 Zn'
_chemical_formula_weight         425.79
_chemical_name_systematic
;
Bis(isonicotinamide-\k<i>N</i>^1^)bis(thiocyanato-\k<i>N</i>)zinc
;
_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'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1926(9)
_cell_length_b                   36.3044(12)
_cell_length_c                   5.2930(2)
_cell_measurement_reflns_used    15683
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      56.2
_cell_measurement_theta_min      4.2
_cell_volume                     3688.0(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
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_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  0.0346
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            15338
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.077
_diffrn_reflns_theta_min         2.244
_exptl_absorpt_coefficient_mu    1.578
_exptl_absorpt_correction_T_max  0.7416
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.266
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 819 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013).
;
_refine_ls_abs_structure_Flack   -0.005(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0282P)^2^+4.6943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                2012
_reflns_number_total             2132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5297sup1.cif
_cod_data_source_block           I
_cod_database_code               2241715
_cod_database_fobs_code          2241715
_shelx_hkl_checksum              87275
_shelx_res_checksum              3928
_shelxl_version_number           2.014