Ion-pair complexes of Schiff base Fe(iii) cations and complex anions
Nemec, Ivan; Zoufalý, Pavel; Jewula, Pawel; Antal, Peter; Linert, Wolfgang; Herchel, Radovan; New Journal of Chemistry 43 (2019) 4937–; doi:10.1039/C9NJ00192A

data_7058195
_publ_section_title
;
 Ion-pair complexes of Schiff base Fe(iii) cations and complex anions
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4937
_journal_paper_doi               10.1039/C9NJ00192A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C20 H27 Fe N4 O6'
_chemical_formula_weight         475.3
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-11 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3393(6)
_cell_length_b                   13.1519(18)
_cell_length_c                   21.8069(18)
_cell_measurement_reflns_used    5223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.126
_cell_measurement_theta_min      2.922
_cell_volume                     2104.9(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method
'Rotation method data acquisition using omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4821
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.928
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8224
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.55(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2390
_reflns_number_total             3364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00192a2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7058195--7058198.cif.'
_cod_original_formula_sum        'C20 H27 Fe1 N4 O6'
_cod_database_code               7058195
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64668