Synthesis of N-heterocyclic carbene gold(I) complexes from the marine betaine 1,3-dimethylimidazolium-4-carboxylate.
Mahdavi, Seyedeh Mahbobeh; Bockfeld, Dirk; Büssing, Rolf; Karge, Bianka; Bannenberg, Thomas; Frank, René; Brönstrup, Mark; Ott, Ingo; Tamm, Matthias; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1942–1946; doi:10.1039/d3dt04135b

data_7714902
_publ_section_title
;
 Synthesis of N-heterocyclic carbene gold(I) complexes from the marine
 betaine 1,3-dimethylimidazolium-4-carboxylate.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1942
_journal_page_last               1946
_journal_paper_doi               10.1039/d3dt04135b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H16 Au N4 O4, Cl, H2 O'
_chemical_formula_sum            'C12 H18 Au Cl N4 O5'
_chemical_formula_weight         530.72
_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   mixed
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-27 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.603(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.6946(5)
_cell_length_b                   20.679(2)
_cell_length_c                   10.7340(11)
_cell_measurement_reflns_used    6019
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.4220
_cell_measurement_theta_min      4.2740
_cell_volume                     808.59(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_publication_material
'OLEX2 v1.3 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXS-2013/1 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.572
_diffrn_reflns_theta_min         4.276
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_description       needle
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.043
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.011
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0553
_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^)+7.9885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1316
_reflns_number_total             1721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04135b3.cif
_cod_data_source_block           sm14db
_cod_depositor_comments
'Adding full bibliography for 7714901--7714907.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714902
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.819
_oxdiff_exptl_absorpt_empirical_full_min 0.370
_oxdiff_exptl_absorpt_empirical_full_max 2.901
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_shelx_res_checksum              38325
_shelx_hkl_checksum              22996