Site-selective metallation of dicarbene precursors.
Bente, Stefanie; Kampert, Florian; Tan, Tristan T. Y.; Hahn, F. Ekkehardt; Chemical communications (Cambridge, England) 54 (2018) 12887–12890; doi:10.1039/c8cc08440h

data_7122496
_publ_section_title
;
 Site-selective metallation of dicarbene precursors.
;
_journal_issue                   91
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12887
_journal_page_last               12890
_journal_paper_doi               10.1039/c8cc08440h
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C27 H25 Au Cl2 N4'
_chemical_formula_sum            'C27 H25 Au Cl2 N4'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-08 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.70450(10)
_cell_length_b                   14.7865(2)
_cell_length_c                   15.7768(2)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7385
_cell_measurement_theta_min      3.349
_cell_volume                     2496.87(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
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_diffrn_reflns_theta_max         32.049
_diffrn_reflns_theta_min         3.043
_exptl_absorpt_coefficient_mu    6.129
_exptl_absorpt_correction_T_max  0.6151
_exptl_absorpt_correction_T_min  0.4904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 46121 Corrected reflections used
 Estimated minimum and maximum transmission:  0.4904  0.6151
 The ratio of these values is more reliable than their absolute values!
 Additional spherical absorption correction applied with mu*r =  0.3380
 Lambda/2 correction factor = 0.0000
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.214
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_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+2.1036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6882
_reflns_number_total             8065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc08440h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7122494--7122497.cif.'
_cod_database_code               7122496
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.306
_shelx_estimated_absorpt_t_max   0.394
_shelx_res_checksum              97519
_shelx_hkl_checksum              82579