Crystallographic and Computational Studies of Luminescent, Binuclear Gold(I) Complexes, AuI2(Ph2P(CH2)nPPh2)2I2 (n= 3-6)
Sang Ho Lim; Jennifer C. Schmitt; Jason Shearer; Jianhua Jia; Marilyn M. Olmstead; James C. Fettinger; Alan L. Balch; Inorganic Chemistry 52 (2013) 823–831; doi:10.1021/ic301954n

data_4333572
_publ_section_title
;
 Crystallographic and Computational Studies of Luminescent, Binuclear
 Gold(I) Complexes, AuI2(Ph2P(CH2)nPPh2)2I2 (n= 3-6)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              823
_journal_page_last               831
_journal_paper_doi               10.1021/ic301954n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C54 H52 Au2 I2 P4'
_chemical_formula_sum            'C54 H52 Au2 I2 P4'
_chemical_formula_weight         1472.58
_chemical_name_common            Au2(dpp-propane)2I2
_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                91.340(5)
_cell_angle_beta                 113.602(5)
_cell_angle_gamma                111.965(5)
_cell_formula_units_Z            1
_cell_length_a                   10.527(5)
_cell_length_b                   10.853(5)
_cell_length_c                   12.979(5)
_cell_measurement_reflns_used    4146
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.57
_cell_volume                     1233.7(9)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15844
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    7.356
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                4666
_reflns_number_total             5673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301954n_si_001_1.cif
_cod_data_source_block           sh224
_cod_database_code               4333572