First synthesis of an isocyanide-functionalized imidazolium salt and transition metal complexes thereof
Ruiz, Javier; Mateo, María A.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02119F

data_7711028
_publ_section_title
;
 First synthesis of an isocyanide-functionalized imidazolium salt and
 transition metal complexes thereof
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02119F
_journal_year                    2022
_chemical_formula_moiety         'C24 H17 Au Cl Mn N5 O3, F6 P, C H2 Cl2'
_chemical_formula_sum            'C25 H19 Au Cl3 F6 Mn N5 O3 P'
_chemical_formula_weight         940.68
_chemical_name_common            MAM0524
_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
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-06-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.545(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4325(4)
_cell_length_b                   17.6857(7)
_cell_length_c                   18.8379(7)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      32.7145
_cell_measurement_theta_min      2.4561
_cell_volume                     3127.8(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'ORTEP 2014.1 (Farrugia, 2012)'
_computing_publication_material  'IUCr Journals printCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            194813
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         33.27
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.469
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.952
_refine_diff_density_min         -0.852
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         12026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+5.1467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10235
_reflns_number_total             12026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02119f2.cif
_cod_data_source_block           21RPA002
_cod_database_code               7711028
_shelx_res_checksum              54339
_shelx_hkl_checksum              29734