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_4512699
_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_moiety         'C7 H9 Au N4 S2'
_chemical_formula_sum            'C7 H9 Au N4 S2'
_chemical_formula_weight         410.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                77.928(2)
_cell_angle_beta                 82.174(3)
_cell_angle_gamma                89.557(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3546(5)
_cell_length_b                   8.1890(6)
_cell_length_c                   11.3041(9)
_cell_measurement_reflns_used    3847
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.46
_cell_volume                     569.74(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5613
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.289
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             380.00
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.570
_refine_diff_density_min         -2.610
_refine_ls_extinction_coef       10(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.499
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2596
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                1904
_reflns_number_total             2596
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg501792m_si_002.cif
_cod_data_source_block           OFF
_cod_depositor_comments
'Adding full bibliography for 4512699--4512700.cif.'
_cod_original_cell_volume        569.75(8)
_cod_database_code               4512699