1,4-Bis(2'-pyridylethynyl)benzene as a ligand in heteronuclear gold-thallium complexes. Influence of the ancillary ligands on their optical properties.
Arca, Massimiliano; Donamaría, Rocío; Gimeno, M Concepción; Lippolis, Vito; López-de-Luzuriaga, José M; Manso, Elena; Monge, Miguel; Olmos, M. Elena; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6719–6730; doi:10.1039/c4dt03413a

data_7033575
_publ_section_title
;
 1,4-Bis(2'-pyridylethynyl)benzene as a ligand in heteronuclear
 gold-thallium complexes. Influence of the ancillary ligands on their
 optical properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6719
_journal_page_last               6730
_journal_paper_doi               10.1039/c4dt03413a
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H10 Au2 Cl20 N2 Tl2'
_chemical_formula_sum            'C44 H10 Au2 Cl20 N2 Tl2'
_chemical_formula_weight         2078.21
_chemical_name_common            'em12rd85 THF/Hex'
_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             2014-06-03T20:47:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-10-15 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.4380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4453(4)
_cell_length_b                   11.1637(2)
_cell_length_c                   16.9059(4)
_cell_measurement_reflns_used    6414
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.2
_cell_measurement_wavelength     0.71073
_cell_volume                     2662.31(11)
_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      193(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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      0.65167E-1
_diffrn_orient_matrix_UB_12      -0.350542E-1
_diffrn_orient_matrix_UB_13      0.145139E-1
_diffrn_orient_matrix_UB_21      0.117003E-1
_diffrn_orient_matrix_UB_22      0.43125E-1
_diffrn_orient_matrix_UB_23      0.530706E-1
_diffrn_orient_matrix_UB_31      -0.253346E-1
_diffrn_orient_matrix_UB_32      -0.702517E-1
_diffrn_orient_matrix_UB_33      0.25336E-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  0.058
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43287
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.2
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    12.569
_exptl_absorpt_correction_T_max  0.1185
_exptl_absorpt_correction_T_min  0.0723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+1.0462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                5208
_reflns_number_total             6154
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt03413a2.cif
_cod_data_source_block           em12rd65
_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/RSC/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033575--7033576.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7033575