A stable Cerberus tris(maloNHC) and its coinage metal complexes
Hooper, Reagan; Mason, Alexander; Montgomery, Maleek; Clinebell, Braden; Gaynor, Ryan; McMillen, Colin; Tapu, Daniela; Chemical Communications  (2019) –; doi:10.1039/C9CC01892A

data_7123359
_publ_section_title
;
 A stable Cerberus tris(maloNHC) and its coinage metal complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01892A
_journal_year                    2019
_chemical_formula_sum            'C177 H177 Au3 N6 O6 P3'
_chemical_formula_weight         3168.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-01 deposited with the CCDC.    2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                62.407(2)
_cell_angle_beta                 66.748(2)
_cell_angle_gamma                60.859(2)
_cell_formula_units_Z            2
_cell_length_a                   21.1658(11)
_cell_length_b                   21.5918(11)
_cell_length_c                   22.3912(12)
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.73
_cell_volume                     7729.5(7)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            240728
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.596
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    2.929
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       column
_exptl_crystal_F_000             3222
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.067
_refine_diff_density_max         4.765
_refine_diff_density_min         -4.166
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1793
_refine_ls_number_reflns         28689
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0796
_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^)+(0.0080P)^2^+208.5209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24617
_reflns_number_total             28689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01892a2.cif
_cod_data_source_block           12
_cod_database_code               7123359
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.472
_shelx_estimated_absorpt_t_max   0.828
_shelx_res_checksum              33356