Mononuclear Fe(III) complexes with 2,4-dichloro-6-((quinoline-8-ylimino)methyl)phenolate: synthesis, structure, and magnetic behavior.
Jeong, Ah Rim; Park, Si Ra; Shin, Jong Won; Kim, Jihyun; Tokunaga, Ryuya; Hayami, Shinya; Min, Kil Sik; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6809–6817; doi:10.1039/d3dt04385a

data_7715471
_publ_section_title
;
 Mononuclear Fe(III) complexes with
 2,4-dichloro-6-((quinoline-8-ylimino)methyl)phenolate: synthesis,
 structure, and magnetic behavior.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6809
_journal_page_last               6817
_journal_paper_doi               10.1039/d3dt04385a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H18 Cl4 Fe N4 O2, Cl O4'
_chemical_formula_sum            'C32 H18 Cl5 Fe N4 O6'
_chemical_formula_weight         787.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-02-13 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.227(3)
_cell_length_b                   17.461(4)
_cell_length_c                   15.213(3)
_cell_measurement_reflns_used    101373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      0.36
_cell_volume                     3603.3(15)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000sm
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37245
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.618
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       needle
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.172
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0797P)^2^+9.7345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8284
_reflns_number_total             9566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04385a2.cif
_cod_data_source_block           3a(100k)_sq
_cod_depositor_comments
'Adding full bibliography for 7715466--7715471.cif.'
_cod_original_cell_volume        3603.2(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715471
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              37931
_shelx_fab_checksum              56994