Synthesis, Structures, and Luminescence Properties of Interconvertible AuI2ZnII and AuI3ZnII Complexes with Mixed Bis(diphenylphosphino)methane and d-Penicillaminate
Yuji Hashimoto; Nobuto Yoshinari; Daisuke Naruse; Koichi Nozaki; Takumi Konno; Inorganic Chemistry 52 (2013) 14368–14375; doi:10.1021/ic4024629

data_4337045
_publ_contact_author
;
     Takumi Konno
  Department of Chemistry, Graduate School of Science, Osaka University, 
Toyonaka, Osaka, 560-0043, Japan
;
_publ_contact_author_email       ' konno@chem.sci.osaka-u.ac.jp '
_publ_contact_author_fax         ' +81-6-6850-5765 '
_publ_contact_author_phone       ' +81-6-6850-5765 '
_publ_section_title
;
 Synthesis, Structures, and Luminescence Properties of Interconvertible
 AuI2ZnII and AuI3ZnII Complexes with Mixed Bis(diphenylphosphino)methane
 and d-Penicillaminate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14368
_journal_page_last               14375
_journal_paper_doi               10.1021/ic4024629
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety
'2(C35 H40 Au2 N2 O4 P2 S2 Zn), C2 H6 O, 14(H2 O)'
_chemical_formula_sum            'C36 H57 Au2 N2 O11.5 P2 S2 Zn'
_chemical_formula_weight         1287.20
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.994(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7463(6)
_cell_length_b                   31.863(2)
_cell_length_c                   12.6664(9)
_cell_measurement_reflns_used    25683
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4557.2(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44827
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.163
_exptl_absorpt_correction_T_max  0.7159
_exptl_absorpt_correction_T_min  0.5344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.259
_refine_diff_density_min         -2.491
_refine_diff_density_rms         0.287
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         20063
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+14.8687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                16766
_reflns_number_total             20063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4024629_si_002_2.cif
_cod_data_source_block           '[3]'
_cod_original_cell_volume        4557.1(5)
_cod_database_code               4337045