Detailed structural and spectroscopic elucidation of ferrocenium coupled N-heterocyclic carbene gold(I) complexes.
Reinhard, Garrett L.; Jayaraman, Selvakumar; Prybil, Joshua W.; Arambula, Jonathan F.; Arumugam, Kuppuswamy; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1533–1541; doi:10.1039/d1dt03174k

data_7709256
_publ_section_title
;
 Detailed structural and spectroscopic elucidation of ferrocenium coupled
 N-heterocyclic carbene gold(I) complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1533
_journal_page_last               1541
_journal_paper_doi               10.1039/d1dt03174k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C50 H48 Au Fe4 N4, B F4'
_chemical_formula_sum            'C50 H48 Au B F4 Fe4 N4'
_chemical_formula_weight         1212.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2021-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.134(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.112(5)
_cell_length_b                   12.733(4)
_cell_length_c                   19.212(5)
_cell_measurement_reflns_used    9488
_cell_measurement_temperature    170
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.73
_cell_volume                     4297(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42199
_diffrn_reflns_theta_full        28.4021
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.781
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.7178.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.8739
_exptl_crystal_description       block
_exptl_crystal_F_000             2399.3577
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.7754
_refine_diff_density_min         -1.2254
_refine_diff_density_rms         0.1732
_refine_ls_d_res_high            0.7471
_refine_ls_d_res_low             7.4640
_refine_ls_goodness_of_fit_ref   1.0493
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0493
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+5.4740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -24
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4993
_reflns_number_total             5372
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt03174k2.cif
_cod_data_source_block           19SW014LT_0m
_cod_depositor_comments
'Adding full bibliography for 7709255--7709257.cif.'
_cod_original_cell_volume        4296(2)
_cod_database_code               7709256
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C6(H6), C14(H14), C10(H10), C11(H11), C12(H12), C13(H13),
 C7(H7), C8(H8), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'