Synthesis and photophysical properties of multimetallic gold/zinc complexes of (P,N,N,N,P) and (P,N,N) ligands
Walg, Simon P.; Dietrich, Fabian; Grün, Anneken; Cayir Kücükdisli, Merve; Sun, Yu; Thiel, Werner R.; Gerhards, Markus; New Journal of Chemistry 46 (2022) 4062–4071; doi:10.1039/D1NJ05806A

data_7061237
_publ_section_title
;
 Synthesis and photophysical properties of multimetallic gold/zinc
 complexes of (P,N,N,N,P) and (P,N,N) ligands
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4062
_journal_page_last               4071
_journal_paper_doi               10.1039/D1NJ05806A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C45 H43 Au2 Cl4 N9 P2 Zn'
_chemical_formula_weight         1372.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-06 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                70.951(3)
_cell_angle_beta                 79.619(2)
_cell_angle_gamma                87.626(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5397(3)
_cell_length_b                   14.4235(5)
_cell_length_c                   15.6048(4)
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.4130
_cell_measurement_theta_min      3.8810
_cell_volume                     2414.47(13)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Giacovazzo et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1399
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17276
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        62.678
_diffrn_reflns_theta_max         62.678
_diffrn_reflns_theta_min         3.242
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.781
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.068
_refine_diff_density_max         3.312
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+7.7202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7185
_reflns_number_total             7676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05806a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061237--7061238.cif.'
_cod_database_code               7061237
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.108
_shelx_estimated_absorpt_t_max   0.433
_shelx_res_checksum              46526