Photophysical Property ofcatena-Bis(thiocyanato)aurate(I) Complexes in Ionic Liquids
Aoyagi, Noboru; Shinha, Yusuke; Ikeda-Ohno, Atsushi; Haga, Yoshinori; Shimojo, Kojiro; Brooks, Neil R.; Izuoka, Akira; Naganawa, Hirochika; Kimura, Takaumi; Binnemans, Koen; Crystal Growth & Design 15 (2015) 1422–; doi:10.1021/cg501792m

data_4512700
_publ_section_title
;
 Photophysical Property ofcatena-Bis(thiocyanato)aurate(I) Complexes in
 Ionic Liquids
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1422
_journal_paper_doi               10.1021/cg501792m
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C7 H9 Au N4 S2'
_chemical_formula_weight         410.27
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                77.949(3)
_cell_angle_beta                 82.181(2)
_cell_angle_gamma                89.668(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3317(6)
_cell_length_b                   8.1709(8)
_cell_length_c                   11.3131(9)
_cell_measurement_reflns_used    5612
_cell_measurement_temperature    100(2)
_cell_volume                     566.92(9)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)

;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         MoKa
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.1217
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4571
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    13.310
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4045
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.383
_refine_diff_density_min         -3.195
_refine_diff_density_rms         0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                1254
_reflns_number_total             2071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501792m_si_002.cif
_cod_data_source_block           ON
_cod_depositor_comments
'Adding full bibliography for 4512699--4512700.cif.'
_cod_database_code               4512700