Inorganic topochemistry. Vapor-induced solid state transformations of luminescent, three-coordinate gold(i) complexes
Lim, Sang Ho; Olmstead, Marilyn M.; Balch, Alan L.; Chemical Science 4 (2013) 311–; doi:10.1039/c2sc20820b

data_1514836
_publ_section_title
;
 Inorganic topochemistry. Vapor-induced solid state transformations of
 luminescent, three-coordinate gold(i) complexes
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              311
_journal_paper_doi               10.1039/c2sc20820b
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C52 H48 Au2 I2 P4, 2(C3 H6 O)'
_chemical_formula_sum            'C58 H60 Au2 I2 O2 P4'
_chemical_formula_weight         1560.67
_chemical_name_common
'beta-(Au2(dppe)2I2).2acetone (green emission)'
_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                65.098(2)
_cell_angle_beta                 69.838(2)
_cell_angle_gamma                65.309(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8300(3)
_cell_length_b                   11.9725(3)
_cell_length_c                   12.3591(4)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.39
_cell_volume                     1411.99(7)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22680
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    6.436
_exptl_absorpt_correction_T_max  0.493
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+0.3497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                7969
_reflns_number_total             8630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20820b.txt
_cod_data_source_block           sh160
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1514836