Synthesis and characterization of Pt(II) and Au(I) complexes with <i>N</i>-oxy-heterocyclic carbene ligands (NOHCs).
Benin, Alice; Kollar, Joshua Immanuel; Riesebeck, Tim; Wurl, Felix; Graiff, Claudia; Strassner, Thomas; Tubaro, Cristina; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9323–9329; doi:10.1039/d4dt00996g

data_7716048
_publ_section_title
;
 Synthesis and characterization of Pt(II) and Au(I) complexes with
 <i>N</i>-oxy-heterocyclic carbene ligands (NOHCs).
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9323
_journal_page_last               9329
_journal_paper_doi               10.1039/d4dt00996g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C18 H18 Au Br N2 O'
_chemical_formula_weight         555.22
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-07-06 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.929(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.184(3)
_cell_length_b                   14.559(5)
_cell_length_c                   11.536(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     1806.3(10)
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_collection       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            76346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_min         2.247
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.362
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
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_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.024
_refine_diff_density_min         -2.914
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0499P)^2^+8.7589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4021
_reflns_number_total             4522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00996g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716047--7716049.cif.
;
_cod_original_cell_volume        1806.3(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716048
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16399