The influences of carbon donor ligands on biomimetic multi-iron complexes for N2 reduction
Nagelski, Alexandra L.; Fataftah, Majed S.; Bollmeyer, Melissa M.; McWilliams, Sean F.; MacMillan, Samantha N.; Mercado, Brandon Q.; Lancaster, Kyle M.; Holland, Patrick L.; Chemical Science  (2020) –; doi:10.1039/D0SC03447A

data_1558803
_publ_section_title
;
 The influences of carbon donor ligands on biomimetic multi-iron complexes
 for N2 reduction
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03447A
_journal_year                    2020
_chemical_formula_moiety         'C26 H38 Fe N2 Si'
_chemical_formula_sum            'C26 H38 Fe N2 Si'
_chemical_formula_weight         462.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0427(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.46458(13)
_cell_length_b                   17.4351(3)
_cell_length_c                   10.11223(13)
_cell_measurement_reflns_used    26188
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.6370
_cell_measurement_theta_min      4.3860
_cell_volume                     1299.71(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43855
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.741
_diffrn_reflns_theta_max         66.741
_diffrn_reflns_theta_min         4.427
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    5.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       Plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0546P)^2^+0.3268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2270
_reflns_number_total             2375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03447a2.cif
_cod_data_source_block           007b-17080
_cod_original_cell_volume        1299.70(3)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1558803
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              57192