Gold dipyrrin-bisphenolates: a combined experimental and DFT study of metal‒ligand interactions
Thomas, Kolle E.; Desbois, Nicolas; Conradie, Jeanet; Teat, Simon J.; Gros, Claude P.; Ghosh, Abhik; RSC Advances 10 (2020) 533–540; doi:10.1039/C9RA09228E

data_7239724
_publ_section_title
;
 Gold dipyrrin-bisphenolates: a combined experimental and DFT study of
 metal--ligand interactions
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              533
_journal_page_last               540
_journal_paper_doi               10.1039/C9RA09228E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C28 H16 Au F3 N2 O2'
_chemical_formula_weight         666.39
_chemical_name_systematic
'Gold(III) meso-(4-trifluoromethylphenyl)dipyrrin-bisphenolate'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-11-06 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.802(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   19.8240(10)
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.5497
_cell_measurement_theta_min      2.7543
_cell_volume                     2218.4(2)
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            89167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         33.562
_diffrn_reflns_theta_min         2.482
_diffrn_source                   'Advanced Light Source Beamline 12.2.1'
_exptl_absorpt_coefficient_mu    7.087
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       Block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.137
_refine_diff_density_min         -2.242
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         8107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0392
_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^)+28.4087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7052
_reflns_number_total             8107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra09228e2.cif
_cod_data_source_block           aucf3_a
_cod_depositor_comments          'Adding full bibliography for 7239724.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7239724
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              19451