Coordination chemistry of gold with N-Phosphine Oxide-Substituted Imidazolylidenes (POxIms)
Branzi, Lorenzo; Baron, Marco; Armelao, Lidia; Rancan, Marzio; Sgarbossa, Paolo; Graiff, Claudia; Pöthig, Alexander; Biffis, Andrea; New Journal of Chemistry 43 (2019) 17275–17283; doi:10.1039/C9NJ04911H

data_7058886
_publ_section_title
;
 Coordination chemistry of gold with N-Phosphine Oxide-Substituted
 Imidazolylidenes (POxIms)
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17275
_journal_page_last               17283
_journal_paper_doi               10.1039/C9NJ04911H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C40 H62 Au Cl N4 O2 P2'
_chemical_formula_weight         925.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-27 deposited with the CCDC.    2019-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.1240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7669(6)
_cell_length_b                   27.1662(12)
_cell_length_c                   12.0319(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     4691.5(3)
_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, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24383
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.478
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.294
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.868
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0527
_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^)+(0.1155P)^2^+10.1532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4464
_reflns_number_total             5334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04911h2.cif
_cod_data_source_block           6-Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7058886
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4945