Isostructural iron(iii) spin crossover complexes with a tridentate Schiff base-like ligand: X-ray structures and magnetic properties.
Dankhoff, Katja; Weber, Birgit; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15376–15380; doi:10.1039/c9dt00846b

data_7049693
_publ_section_title
;
 Isostructural iron(iii) spin crossover complexes with a tridentate Schiff
 base-like ligand: X-ray structures and magnetic properties.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15376
_journal_page_last               15380
_journal_paper_doi               10.1039/c9dt00846b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C24 H26 Fe N4 O4, Cl O4'
_chemical_formula_sum            'C24 H26 Cl Fe N4 O8'
_chemical_formula_weight         589.79
_chemical_name_common            '[Fe(L30b)2]ClO4'
_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   geom
_audit_creation_date             2019-01-09
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-22 deposited with the CCDC.    2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6776(3)
_cell_length_b                   16.8062(8)
_cell_length_c                   17.6168(6)
_cell_measurement_reflns_used    6978
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.3
_cell_volume                     2569.19(17)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13721
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.487
_diffrn_reflns_theta_min         2.312
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 1370 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0259P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                4163
_reflns_number_total             6016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00846b2.cif
_cod_data_source_block           kd072
_cod_depositor_comments
'Adding full bibliography for 7049690--7049693.cif.'
_cod_database_code               7049693
_shelx_res_checksum              94809