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_7715466
_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, N O3, H2 O'
_chemical_formula_sum            'C32 H20 Cl4 Fe N5 O6'
_chemical_formula_weight         768.18
_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   mixed
_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                105.08(3)
_cell_angle_beta                 100.34(3)
_cell_angle_gamma                94.92(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4930(19)
_cell_length_b                   11.327(2)
_cell_length_c                   15.069(3)
_cell_measurement_reflns_used    27459
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      0.40
_cell_volume                     1524.1(6)
_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 0.932
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'ADSC Q210 CCD area detertor'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14642
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.491
_diffrn_reflns_theta_min         1.852
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       needle
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.094(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0711
_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^)+(0.1568P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5520
_reflns_number_total             7484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04385a2.cif
_cod_data_source_block           1a(100K)
_cod_depositor_comments
'Adding full bibliography for 7715466--7715471.cif.'
_cod_database_code               7715466
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.983
_exptl_absorpt_special_details
;
Since the Pohang Accelerator Laboratory goniostat has only one omega-axis,
diffrn_measured_fraction_theta_full is not fully covered as 0.932, especially
for the low symmetry such as a triclinic system. As this is an inherent
problem, other command and option were not helpful to
improve the completeness.
;
_shelx_res_checksum              32391