Self-assembly of an organometallic Fe<sub>9</sub>O<sub>6</sub> cluster from aerobic oxidation of (tmeda)Fe(CH<sub>2</sub><sup>t</sup>Bu)<sub>2</sub>.
Kephart, Jonathan A.; Hecht, Zachary; Livesay, Brooke N.; Bhowmick, Indrani; Shores, Matthew P.; Popescu, V. Codrina; Arulsamy, Navamoney; Hulley, Elliott B.; Chemical communications (Cambridge, England) 56 (2020) 4994–4997; doi:10.1039/d0cc00011f

data_7126210
_publ_section_title
;
 Self-assembly of an organometallic Fe<sub>9</sub>O<sub>6</sub> cluster
 from aerobic oxidation of
 (tmeda)Fe(CH<sub>2</sub><sup>t</sup>Bu)<sub>2</sub>.
;
_journal_issue                   37
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4994
_journal_page_last               4997
_journal_paper_doi               10.1039/d0cc00011f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C44 H46 Fe N2 O2'
_chemical_formula_weight         690.68
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-09 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.099(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.700(2)
_cell_length_b                   10.2249(12)
_cell_length_c                   20.534(3)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.23
_cell_volume                     3646.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31119
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.217
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0435P)^2^+0.7628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4899
_reflns_number_total             9038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00011f2.cif
_cod_data_source_block           zh02
_cod_depositor_comments
'Adding full bibliography for 7126210--7126211.cif.'
_cod_original_cell_volume        3646.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126210
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1734