A Linear Metal-Metal Bonded Tri-Iron Single-Molecule Magnet
Srinivasan, Anandi; Musgrave, Rebecca A.; Rouzieres, Mathieu; Clerac, Rodolphe; McGrady, John E.; Hillard, Elizabeth A.; Chemical Communications  (2021) –; doi:10.1039/D1CC05043E

data_7129256
_publ_section_title
;
 A Linear Metal-Metal Bonded Tri-Iron Single-Molecule Magnet
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05043E
_journal_year                    2021
_chemical_compound_source        no
_chemical_formula_moiety         'C44 H36 Fe3 N16'
_chemical_formula_sum            'C44 H36 Fe3 N16'
_chemical_formula_weight         956.42
_chemical_melting_point          ?
_chemical_name_systematic
'tetrakis(dipyridylformamidinato)triiron(II) bis(tetrafluoroborate) acetonitrile solvate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_Int_Tables_number      87
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-08-28 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8314(5)
_cell_length_b                   12.8314(5)
_cell_length_c                   32.4133(14)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.24
_cell_volume                     5336.7(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      270(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            46155
_diffrn_reflns_theta_full        25.3845
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.71
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.1903
_exptl_crystal_description       plate
_exptl_crystal_F_000             1964.7475
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile and diethylether'
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.7348
_refine_diff_density_min         -0.3580
_refine_diff_density_rms         0.0602
_refine_ls_d_res_high            0.8290
_refine_ls_d_res_low             11.9306
_refine_ls_goodness_of_fit_ref   1.1263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1263
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+4.3208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                1799
_reflns_number_total             2509
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1cc05043e2.cif
_cod_data_source_block           vb_fe3dpyf4bf4_270k_0m_c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7129256
_publ_section_exptl
;
Any special experimental details
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
;
_olex2_date_sample_data_collection 2016-06-17
_olex2_date_sample_submission    2016-06-17
_olex2_submission_original_sample_id MM219
_olex2_submission_special_instructions 'No special instructions were received'