A new mononuclear neutral high-spin iron(III) complex with the different tridentate ligands 5-bromosalicylaldehyde (pyridin-2-yl)hydrazone and 5-bromosalicylaldehyde thiosemicarbazone
Zhao, Yun; Shen, Xiao-Feng; Zhang, Li-Fang; Acta Crystallographica Section E 74 (2018) 252–255; doi:10.1107/S2056989018001263

data_2242364
_publ_section_title
;
 A new mononuclear neutral high-spin iron(III) complex with the different
 tridentate ligands 5-bromosalicylaldehyde (pyridin-2-yl)hydrazone and
 5-bromosalicylaldehyde thiosemicarbazone
;
_journal_coeditor_code           KQ2017
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              252
_journal_page_last               255
_journal_paper_doi               10.1107/S2056989018001263
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Fe (C8 H6 Br N3 O S) (C12 H9 Br N3 O)]'
_chemical_formula_moiety         'C20 H15 Br2 Fe N6 O2 S'
_chemical_formula_sum            'C20 H15 Br2 Fe N6 O2 S'
_chemical_formula_weight         619.11
_chemical_name_systematic
'[1-(5-Bromo-2-oxidobenzylidene)thiosemicarbazidato](4-bromo-2-{[2-(pyridin-2-yl)hydrazinylidene]methyl}phenolato)iron(III)'
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.145(4)
_cell_length_b                   14.738(3)
_cell_length_c                   15.471(3)
_cell_measurement_reflns_used    2456
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      3.01
_cell_volume                     4455.3(18)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.110
_exptl_absorpt_coefficient_mu    4.389
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2008)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       Block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.764
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0455P)^2^+0.2543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                3514
_reflns_number_total             5012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            kq2017sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4455.2(18)
_cod_database_code               2242364
_shelx_hkl_checksum              98686
_shelx_res_checksum              47408
_cod_database_fobs_code 2242364