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_7709257
_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         'C46 H48 Au Fe2 N4, C2 H4 Cl2, 3(B F4)'
_chemical_formula_sum            'C48 H52 Au B3 Cl2 F12 Fe2 N4'
_chemical_formula_weight         1324.99
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_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                 99.088(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.447(2)
_cell_length_b                   24.404(4)
_cell_length_c                   14.886(2)
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      3.03
_cell_volume                     5182.4(13)
_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)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.9942
_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  0.0667
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66536
_diffrn_reflns_theta_full        26.4053
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.561
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1109 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.6888.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.6980
_exptl_crystal_description       plate
_exptl_crystal_F_000             2622.1556
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.7819
_refine_diff_density_min         -1.8970
_refine_diff_density_rms         0.1844
_refine_ls_d_res_high            0.7991
_refine_ls_d_res_low             7.3495
_refine_ls_goodness_of_fit_ref   1.0437
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0437
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+32.1230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8596
_reflns_number_total             10582
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt03174k2.cif
_cod_data_source_block           19SW017LT_0m
_cod_depositor_comments
'Adding full bibliography for 7709255--7709257.cif.'
_cod_original_cell_volume        5182.4(14)
_cod_database_code               7709257
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C36(H36a,H36b), C13(H13a,H13b), C48(H48a,H48b), C47(H47a,H47b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C15(H15), C3(H3), C29(H29), C16(H16), C31(H31), C8(H8), C37(H37),
 C17(H17), C26(H26), C6(H6), C18(H18), C25(H25), C43(H43), C21(H21), C20(H20),
 C39(H39), C42(H42), C44(H44), C45(H45), C22(H22), C40(H40), C46(H46), C41(H41),
  C19(H19), C23(H23)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C10(H10a,H10b,H10c), C35(H35a,H35b,H35c), C33(H33a,H33b,
 H33c), C34(H34a,H34b,H34c), C11(H11a,H11b,H11c)
;
_olex2_submission_special_instructions 'No special instructions were received'