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_7061238
_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            'C23 H21 Au Cl N4 P'
_chemical_formula_weight         616.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-08-06 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                108.768(3)
_cell_angle_beta                 103.715(3)
_cell_angle_gamma                92.291(3)
_cell_formula_units_Z            4
_cell_length_a                   10.6195(4)
_cell_length_b                   12.3785(4)
_cell_length_c                   18.7756(5)
_cell_measurement_reflns_used    12300
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3470
_cell_measurement_theta_min      3.3770
_cell_volume                     2252.05(14)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1399
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29506
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    6.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent needle'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.741
_refine_diff_density_min         -2.466
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         14731
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+1.6472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                12774
_reflns_number_total             14731
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d1nj05806a2.cif
_cod_data_source_block           13216o
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061237--7061238.cif.
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_cod_original_cell_volume        2252.05(13)
_cod_database_code               7061238