Gauging the donor strength of iron(0) complexes via their N-heterocyclic carbene gold(I) adducts
Toh, Zhi Hao; Tinnermann, Hendrik; Do, Dinh Cao Huan; Huynh, Han Vinh; Kraemer, Tobias; Young, Rowan Drury; Chemical Communications  (2022) –; doi:10.1039/D2CC05041B

data_7130942
_publ_section_title
;
 Gauging the donor strength of iron(0) complexes via their N-heterocyclic
 carbene gold(I) adducts
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC05041B
_journal_year                    2022
_chemical_formula_moiety         'C22 H36 Au Fe N2 O3 P2, B C24 F20'
_chemical_formula_sum            'C46 H36 Au B F20 Fe N2 O3 P2'
_chemical_formula_weight         1370.33
_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     dual
_audit_creation_date             2022-01-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-13 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.003(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5530(13)
_cell_length_b                   20.5519(13)
_cell_length_c                   16.8582(10)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      33.31
_cell_measurement_theta_min      2.57
_cell_volume                     4843.1(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      103.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0635
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.689
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.513
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0904 before and 0.0654 after correction. The Ratio of minimum to maximum transmission is 0.8593. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         12477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+6.6371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10249
_reflns_number_total             12477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05041b2.cif
_cod_data_source_block           mo_ry_tzh_4_15_0m
_cod_database_code               7130942
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.762
_shelx_estimated_absorpt_t_min   0.592
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C4(H4A,H4B,H4C), C20(H20A,
 H20B,H20C), C3(H3A,H3B,H3C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              82812
_shelx_hkl_checksum              81830
_olex2_submission_special_instructions 'No special instructions were received'