Synthesis, Photochemical, and Redox Properties of Gold(I) and Gold(III) Pincer Complexes Incorporating a 2,2':6',2″-Terpyridine Ligand Framework.
Gimeno, M Concepción; López-de-Luzuriaga, José M; Manso, Elena; Monge, Miguel; Olmos, M. Elena; Rodríguez-Castillo, María; Tena, María-Teresa; Day, David P.; Lawrence, Elliot J.; Wildgoose, Gregory G.; Inorganic chemistry 54 (2015) 10667–10677; doi:10.1021/acs.inorgchem.5b01477

data_4344403
_publ_section_title
;
 Synthesis, Photochemical, and Redox Properties of Gold(I) and Gold(III)
 Pincer Complexes Incorporating a 2,2':6',2&#x2033;-Terpyridine Ligand
 Framework.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10667
_journal_page_last               10677
_journal_paper_doi               10.1021/acs.inorgchem.5b01477
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C23 H14 Au F17 N4 P2'
_chemical_formula_sum            'C23 H14 Au F17 N4 P2'
_chemical_formula_weight         928.29
_chemical_name_common            england6
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-10-15T10:18:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.190(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0980(3)
_cell_length_b                   10.1139(3)
_cell_length_c                   17.2996(5)
_cell_measurement_reflns_used    6706
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.1
_cell_measurement_wavelength     0.71073
_cell_volume                     2812.25(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.271617E-1
_diffrn_orient_matrix_UB_12      0.722999E-1
_diffrn_orient_matrix_UB_13      0.288902E-1
_diffrn_orient_matrix_UB_21      0.439592E-1
_diffrn_orient_matrix_UB_22      -0.81044E-2
_diffrn_orient_matrix_UB_23      0.429068E-1
_diffrn_orient_matrix_UB_31      0.346504E-1
_diffrn_orient_matrix_UB_32      0.669558E-1
_diffrn_orient_matrix_UB_33      -0.260026E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44979
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.1
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    5.483
_exptl_absorpt_correction_T_max  0.3776
_exptl_absorpt_correction_T_min  0.2843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+1.8159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                5677
_reflns_number_total             6411
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5b01477_si_002.cif
_cod_data_source_block           england6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4344403.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4344403