Molecular Accordion: Vapoluminescence and Molecular Flexibility in the Orange and Green Luminescent Crystals of the Dimer, Au2(μ-bis-(diphenylphosphino)ethane)2Br2
Sang Ho Lim; Marilyn M. Olmstead; Alan L. Balch; Journal of the American Chemical Society 133 (2011) 10229–10238; doi:10.1021/ja2026807

data_4106344
_publ_section_title
;
 Molecular Accordion: Vapoluminescence and Molecular Flexibility in the
 Orange and Green Luminescent Crystals of the Dimer,
 Au2(\m-bis-(diphenylphosphino)ethane)2Br2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10229
_journal_page_last               10238
_journal_paper_doi               10.1021/ja2026807
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C26 H24 Au Br P2, C H2 Cl2'
_chemical_formula_sum            'C27 H26 Au Br Cl2 P2'
_chemical_formula_weight         760.19
_chemical_name_common            '[Au(dppe)Br]-CH2Cl2'
_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                67.432(3)
_cell_angle_beta                 71.848(3)
_cell_angle_gamma                83.965(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1275(4)
_cell_length_b                   12.0795(5)
_cell_length_c                   13.7259(6)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.518
_cell_measurement_theta_min      2.685
_cell_volume                     1327.75(11)
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20899
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    7.381
_exptl_absorpt_correction_T_max  0.265
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         5.57
_refine_diff_density_min         -1.75
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         8089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+3.8519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                7256
_reflns_number_total             8089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2026807_si_005.cif
_cod_data_source_block           sh134
_cod_original_cell_volume        1327.75(10)
_cod_database_code               4106344