Synthesis, structure and magnetism of a new ionic pentanuclear iron cluster
Deng, Qianjun; Wang, Jiming; Li, Guangzhao; Zhang, Shuhua; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S205322962000861X

data_2022177
_publ_section_title
;
 Synthesis, structure and magnetism of a new ionic pentanuclear iron
 cluster
;
_journal_coeditor_code           YO3074
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322962000861X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'(C6 H16 N) [Fe5 (C8 H4 Cl N5 O)4 (C H2 N5)4 O2], C2 H3 N, H2 O'
_chemical_formula_moiety
'C6 H16 N +, C36 H24 Cl4 Fe5 N40 O6 -, C2 H3 N, H2 O'
_chemical_formula_sum            'C44 H45 Cl4 Fe5 N42 O7'
_chemical_formula_weight         1695.27
_chemical_name_systematic
;Triethylazanium
tetrakis(\m~2~-5-amino-1,2,3,4-tetrazolido)tetrakis(\m~3~-4-chloro-2-{[(1<i>H</i>-tetrazol-1-id-5-yl)imino]methyl}phenolato)di-\m~3~-oxido-pentairon(III) acetonitrile monosolvate monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 98.393(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2862(3)
_cell_length_b                   29.3083(8)
_cell_length_c                   19.6024(6)
_cell_measurement_reflns_used    11461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6050
_cell_measurement_theta_min      3.6980
_cell_volume                     6414.6(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015b)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b), OLEX2 (Dolomanov <i>et al.</i>,
2009), olex2.refine (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rigaku OD SuperNova Single source diffractometer with an Eos detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41127
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.326
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            'Bright black'
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       prism
_exptl_crystal_F_000             3428
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         11282
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0967P)^2^+14.1292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                8624
_reflns_number_total             11282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yo3074sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022177
_cod_database_fobs_code          2022177
_shelx_hkl_checksum              22478
_shelx_res_checksum              72514
_shelxl_version_number           2.014