Crystal structure of {<i>N</i>^1^,<i>N</i>^3^-bis[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato-κ<i>N</i>)iron(II)
Znovjyak, Kateryna; Seredyuk, Maksym; Malinkin, Sergey O.; Shova, Sergiu; Soliev, Lutfullo; Acta Crystallographica Section E 76 (2020) 1661–1664; doi:10.1107/S2056989020012608

data_2243599
_publ_section_title
;
 Crystal structure of
 {<i>N</i>^1^,<i>N</i>^3^-bis[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato-\k<i>N</i>)iron(II)
;
_journal_coeditor_code           WM5580
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1661
_journal_page_last               1664
_journal_paper_doi               10.1107/S2056989020012608
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Fe (N C S)2 (C25 H28 N8)]'
_chemical_formula_moiety         'C27 H28 Fe N10 S2'
_chemical_formula_sum            'C27 H28 Fe N10 S2'
_chemical_formula_weight         612.56
_chemical_name_systematic
{<i>N</i>^1^,<i>N</i>^3^-Bis[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methylidene]-2,2-dimethylpropane-1,3-diamine}bis(thiocyanato-\k<i>N</i>)iron(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
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                67.552(5)
_cell_angle_beta                 85.106(4)
_cell_angle_gamma                84.087(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9656(5)
_cell_length_b                   12.5060(6)
_cell_length_c                   14.2311(7)
_cell_measurement_reflns_used    4582
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      28.7880
_cell_measurement_theta_min      1.5980
_cell_volume                     1465.06(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10677
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.550
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.586
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0224P)^2^+1.1951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                4416
_reflns_number_total             5175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5580sup1.cif
_cod_data_source_block           I
_cod_database_code               2243599
_cod_database_fobs_code          2243599
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.874
_shelx_hkl_checksum              86932
_shelx_res_checksum              91481