An iron ketimide single-molecule magnet [Fe4(NCPh2)6] with suppressed through-barrier relaxation
Cook, Andrew W.; Bocarsly, Joshua D.; Lewis, Richard A.; Touchton, Alexander J.; Morochnik, Simona; Hayton, Trevor W.; Chemical Science 11 (2020) 4753–4757; doi:10.1039/D0SC01578D

data_1557834
_publ_section_title
;
 An iron ketimide single-molecule magnet [Fe4(N&#xE001;CPh2)6] with
 suppressed through-barrier relaxation
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              4753
_journal_page_last               4757
_journal_paper_doi               10.1039/D0SC01578D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C208.5 H180 Fe8 N12'
_chemical_formula_weight         3300.43
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-01 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                105.998(4)
_cell_angle_beta                 90.079(3)
_cell_angle_gamma                119.907(3)
_cell_formula_units_Z            2
_cell_length_a                   19.2992(9)
_cell_length_b                   19.3512(13)
_cell_length_c                   27.2060(12)
_cell_measurement_reflns_used    9095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.25
_cell_volume                     8348.1(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.1292
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52983
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.108
_diffrn_reflns_theta_max         24.108
_diffrn_reflns_theta_min         1.234
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plate
_exptl_crystal_F_000             3446
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.0053(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.770
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1716
_refine_ls_number_reflns         26427
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.770
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.1596
_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^)+(0.0100P)^2^+970.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3659
_refine_ls_wR_factor_ref         0.3992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17842
_reflns_number_total             26427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01578d2.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

 Adding full bibliography for 1557834.cif.

 Adding full bibliography for 1557834.cif.
;
_cod_original_cell_volume        8348.0(8)
_cod_original_formula_sum        'C208.50 H180 Fe8 N12'
_cod_database_code               1557834
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4597