Tetrairon(II) extended metal atom chains as single-molecule magnets.
Nicolini, Alessio; Affronte, Marco; SantaLucia, Daniel J.; Borsari, Marco; Cahier, Benjamin; Caleffi, Matteo; Ranieri, Antonio; Berry, John F.; Cornia, Andrea; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7571–7589; doi:10.1039/d1dt01007g

data_7707308
_publ_section_title
;
 Tetrairon(II) extended metal atom chains as single-molecule magnets.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7571
_journal_page_last               7589
_journal_paper_doi               10.1039/d1dt01007g
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[Fe4(C15H11N5)3Br2].2.3(CH2Cl2).(C4H10O)'
_chemical_formula_moiety
'C45 H33 Br2 Fe4 N15,2.313(C H2 Cl2),0.995(C4 H10 O)'
_chemical_formula_sum            'C51.29 H47.58 Br2 Cl4.63 Fe4 N15 O'
_chemical_formula_weight         1437.22
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.979(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6801(16)
_cell_length_b                   16.4420(14)
_cell_length_c                   18.6092(14)
_cell_measurement_reflns_used    8942
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.58
_cell_volume                     5817.0(8)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2008)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WINGX publication routines v2014.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8APEX four-circle diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61609
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.036
_diffrn_reflns_theta_min         2.143
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2008)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2884
_exptl_crystal_preparation
'vapor diffusion Et2O/CH2Cl2,Magnetic properties'
_exptl_crystal_recrystallization_method 'vapor diffusion Et2O/CH2Cl2'
_exptl_crystal_size_max          0.710
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.390
_refine_diff_density_max         2.605
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         14013
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+39.9478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12717
_reflns_number_total             14013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01007g2.cif
_cod_data_source_block           201117NA_7_work3bis
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707308.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707308
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.258
_shelx_estimated_absorpt_t_max   0.429
_shelx_res_checksum              22456
_shelx_hkl_checksum              60972