#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:20:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178809 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/63/4106343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4106343
loop_
_publ_author_name
'Sang Ho Lim'
'Marilyn M. Olmstead'
'Alan L. Balch'
_publ_section_title
;
 Molecular Accordion: Vapoluminescence and Molecular Flexibility in the
 Orange and Green Luminescent Crystals of the Dimer,
 Au2(μ-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         'C52 H48 Au2 Br2 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H52 Au2 Br2 Cl4 P4'
_chemical_formula_weight         1520.38
_chemical_name_common            '[AuBr(dppe)]2 .2CH2Cl2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.544(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7883(4)
_cell_length_b                   22.4579(8)
_cell_length_c                   11.6966(4)
_cell_measurement_reflns_used    7782
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.615
_cell_volume                     2686.75(18)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29543
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    7.295
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6165
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0225
_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/[σ²(Fo²)+(0.0217P)²+8.6012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                5369
_reflns_number_total             6165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2026807_si_004.cif
_cod_data_source_block           sh127
_cod_original_cell_volume        2686.75(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4106343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.648038(12) 0.478648(6) 0.474007(11) 0.01452(4) Uani 1 1 d . . .
Br2 Br 0.54474(4) 0.584213(15) 0.35313(3) 0.02021(8) Uani 1 1 d . . .
P1 P 0.79216(8) 0.51398(4) 0.65186(8) 0.01337(17) Uani 1 1 d . . .
P2 P 0.54784(8) 0.40494(4) 0.33839(7) 0.01271(16) Uani 1 1 d . . .
C1 C 0.9025(3) 0.57332(16) 0.6411(3) 0.0178(7) Uani 1 1 d . . .
C2 C 0.9364(4) 0.57874(17) 0.5364(4) 0.0232(8) Uani 1 1 d . . .
H2A H 0.9012 0.5518 0.4715 0.028 Uiso 1 1 calc R . .
C3 C 1.0219(4) 0.62341(18) 0.5262(4) 0.0297(9) Uani 1 1 d . . .
H3A H 1.0462 0.6264 0.4551 0.036 Uiso 1 1 calc R . .
C4 C 1.0713(4) 0.66340(19) 0.6194(4) 0.0323(10) Uani 1 1 d . . .
H4A H 1.1285 0.6943 0.6122 0.039 Uiso 1 1 calc R . .
C5 C 1.0369(4) 0.6583(2) 0.7238(4) 0.0360(10) Uani 1 1 d . . .
H5A H 1.0699 0.6860 0.7877 0.043 Uiso 1 1 calc R . .
C6 C 0.9547(4) 0.61299(19) 0.7352(4) 0.0299(9) Uani 1 1 d . . .
H6A H 0.9339 0.6090 0.8079 0.036 Uiso 1 1 calc R . .
C7 C 0.8978(3) 0.45622(16) 0.7423(3) 0.0162(7) Uani 1 1 d . . .
C8 C 0.8420(4) 0.40919(17) 0.7869(3) 0.0233(8) Uani 1 1 d . . .
H8A H 0.7506 0.4088 0.7745 0.028 Uiso 1 1 calc R . .
C9 C 0.9202(4) 0.36315(19) 0.8492(4) 0.0335(10) Uani 1 1 d . . .
H9A H 0.8825 0.3317 0.8813 0.040 Uiso 1 1 calc R . .
C10 C 1.0529(5) 0.3629(2) 0.8649(5) 0.0448(12) Uani 1 1 d . . .
H10A H 1.1061 0.3311 0.9072 0.054 Uiso 1 1 calc R . .
C11 C 1.1076(4) 0.4084(2) 0.8193(5) 0.0454(13) Uani 1 1 d . . .
H11A H 1.1984 0.4078 0.8290 0.054 Uiso 1 1 calc R . .
C12 C 1.0309(4) 0.45551(19) 0.7590(4) 0.0299(9) Uani 1 1 d . . .
H12A H 1.0698 0.4873 0.7292 0.036 Uiso 1 1 calc R . .
C13 C 0.7029(3) 0.54434(15) 0.7479(3) 0.0156(7) Uani 1 1 d . . .
H13A H 0.6403 0.5143 0.7584 0.019 Uiso 1 1 calc R . .
H13B H 0.7650 0.5539 0.8284 0.019 Uiso 1 1 calc R . .
C14 C 0.6053(3) 0.33046(15) 0.3896(3) 0.0144(6) Uani 1 1 d . . .
C15 C 0.6699(3) 0.32239(16) 0.5126(3) 0.0187(7) Uani 1 1 d . . .
H15A H 0.6865 0.3554 0.5660 0.022 Uiso 1 1 calc R . .
C16 C 0.7099(4) 0.26533(17) 0.5562(3) 0.0226(8) Uani 1 1 d . . .
H16A H 0.7549 0.2596 0.6396 0.027 Uiso 1 1 calc R . .
C17 C 0.6844(4) 0.21727(17) 0.4786(4) 0.0247(8) Uani 1 1 d . . .
H17A H 0.7114 0.1785 0.5090 0.030 Uiso 1 1 calc R . .
C18 C 0.6197(4) 0.22524(17) 0.3568(4) 0.0252(8) Uani 1 1 d . . .
H18A H 0.6021 0.1920 0.3039 0.030 Uiso 1 1 calc R . .
C19 C 0.5804(4) 0.28180(16) 0.3119(3) 0.0201(7) Uani 1 1 d . . .
H19A H 0.5365 0.2873 0.2282 0.024 Uiso 1 1 calc R . .
C20 C 0.5673(3) 0.41480(15) 0.1911(3) 0.0161(7) Uani 1 1 d . . .
C21 C 0.4719(4) 0.39867(17) 0.0842(3) 0.0218(8) Uani 1 1 d . . .
H21A H 0.3936 0.3801 0.0865 0.026 Uiso 1 1 calc R . .
C22 C 0.4910(4) 0.40966(18) -0.0258(3) 0.0257(8) Uani 1 1 d . . .
H22A H 0.4259 0.3985 -0.0987 0.031 Uiso 1 1 calc R . .
C23 C 0.6039(4) 0.43669(17) -0.0296(3) 0.0250(8) Uani 1 1 d . . .
H23A H 0.6156 0.4448 -0.1052 0.030 Uiso 1 1 calc R . .
C24 C 0.6992(4) 0.45188(19) 0.0743(4) 0.0294(9) Uani 1 1 d . . .
H24A H 0.7781 0.4694 0.0709 0.035 Uiso 1 1 calc R . .
C25 C 0.6814(4) 0.44175(18) 0.1858(3) 0.0248(8) Uani 1 1 d . . .
H25A H 0.7471 0.4533 0.2580 0.030 Uiso 1 1 calc R . .
C26 C 0.3720(3) 0.39864(15) 0.3094(3) 0.0155(7) Uani 1 1 d . . .
H26A H 0.3383 0.3645 0.2548 0.019 Uiso 1 1 calc R . .
H26B H 0.3551 0.3904 0.3863 0.019 Uiso 1 1 calc R . .
Cl1 Cl 0.34262(16) 0.25097(8) -0.01453(14) 0.0748(6) Uani 1 1 d D . .
Cl2 Cl 0.17506(19) 0.25639(7) 0.13824(13) 0.0698(5) Uani 1 1 d D . .
C27A C 0.2787(11) 0.2120(4) 0.0965(10) 0.052(3) Uiso 0.50 1 d PD A 1
H27A H 0.2328 0.1752 0.0599 0.062 Uiso 0.50 1 calc PR A 1
H27B H 0.3525 0.2008 0.1684 0.062 Uiso 0.50 1 calc PR A 1
C27B C 0.2372(9) 0.2135(4) 0.0329(9) 0.041(2) Uiso 0.50 1 d PD A 2
H27C H 0.2797 0.1767 0.0737 0.049 Uiso 0.50 1 calc PR A 2
H27D H 0.1624 0.2015 -0.0376 0.049 Uiso 0.50 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
P1 Au1 P2 154.19(3) .
P1 Au1 Br2 102.11(2) .
P2 Au1 Br2 103.63(2) .
C1 P1 C7 105.02(16) .
C1 P1 C13 104.69(16) .
C7 P1 C13 105.24(16) .
C1 P1 Au1 117.28(12) .
C7 P1 Au1 113.30(11) .
C13 P1 Au1 110.30(12) .
C14 P2 C20 107.15(16) .
C14 P2 C26 102.43(15) .
C20 P2 C26 105.13(16) .
C14 P2 Au1 113.40(11) .
C20 P2 Au1 113.23(12) .
C26 P2 Au1 114.53(11) .
C2 C1 C6 119.2(3) .
C2 C1 P1 119.1(3) .
C6 C1 P1 121.7(3) .
C1 C2 C3 120.4(4) .
C1 C2 H2A 119.8 .
C3 C2 H2A 119.8 .
C4 C3 C2 120.0(4) .
C4 C3 H3A 120.0 .
C2 C3 H3A 120.0 .
C3 C4 C5 119.8(4) .
C3 C4 H4A 120.1 .
C5 C4 H4A 120.1 .
C6 C5 C4 120.2(4) .
C6 C5 H5A 119.9 .
C4 C5 H5A 119.9 .
C5 C6 C1 120.5(4) .
C5 C6 H6A 119.8 .
C1 C6 H6A 119.8 .
C12 C7 C8 119.3(3) .
C12 C7 P1 121.2(3) .
C8 C7 P1 119.3(3) .
C9 C8 C7 119.9(4) .
C9 C8 H8A 120.0 .
C7 C8 H8A 120.0 .
C8 C9 C10 120.3(4) .
C8 C9 H9A 119.9 .
C10 C9 H9A 119.9 .
C11 C10 C9 119.9(4) .
C11 C10 H10A 120.0 .
C9 C10 H10A 120.0 .
C10 C11 C12 120.4(4) .
C10 C11 H11A 119.8 .
C12 C11 H11A 119.8 .
C11 C12 C7 120.2(4) .
C11 C12 H12A 119.9 .
C7 C12 H12A 119.9 .
C26 C13 P1 110.3(2) 3_666
C26 C13 H13A 109.6 3_666
P1 C13 H13A 109.6 .
C26 C13 H13B 109.6 3_666
P1 C13 H13B 109.6 .
H13A C13 H13B 108.1 .
C19 C14 C15 120.0(3) .
C19 C14 P2 122.2(3) .
C15 C14 P2 117.7(3) .
C16 C15 C14 119.4(3) .
C16 C15 H15A 120.3 .
C14 C15 H15A 120.3 .
C15 C16 C17 120.2(3) .
C15 C16 H16A 119.9 .
C17 C16 H16A 119.9 .
C18 C17 C16 120.4(4) .
C18 C17 H17A 119.8 .
C16 C17 H17A 119.8 .
C19 C18 C17 120.1(4) .
C19 C18 H18A 120.0 .
C17 C18 H18A 120.0 .
C18 C19 C14 120.0(3) .
C18 C19 H19A 120.0 .
C14 C19 H19A 120.0 .
C21 C20 C25 119.0(3) .
C21 C20 P2 123.0(3) .
C25 C20 P2 117.9(3) .
C22 C21 C20 120.1(4) .
C22 C21 H21A 120.0 .
C20 C21 H21A 120.0 .
C23 C22 C21 120.2(4) .
C23 C22 H22A 119.9 .
C21 C22 H22A 119.9 .
C24 C23 C22 120.4(3) .
C24 C23 H23A 119.8 .
C22 C23 H23A 119.8 .
C23 C24 C25 120.2(4) .
C23 C24 H24A 119.9 .
C25 C24 H24A 119.9 .
C20 C25 C24 120.0(4) .
C20 C25 H25A 120.0 .
C24 C25 H25A 120.0 .
C13 C26 P2 112.6(2) 3_666
C13 C26 H26A 109.1 3_666
P2 C26 H26A 109.1 .
C13 C26 H26B 109.1 3_666
P2 C26 H26B 109.1 .
H26A C26 H26B 107.8 .
Cl2 C27A Cl1 110.5(5) .
Cl2 C27A H27A 109.5 .
Cl1 C27A H27A 109.5 .
Cl2 C27A H27B 109.5 .
Cl1 C27A H27B 109.5 .
H27A C27A H27B 108.1 .
Cl1 C27B Cl2 113.1(5) .
Cl1 C27B H27C 109.0 .
Cl2 C27B H27C 109.0 .
Cl1 C27B H27D 109.0 .
Cl2 C27B H27D 109.0 .
H27C C27B H27D 107.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.3060(9) .
Au1 P2 2.3096(8) .
Au1 Br2 2.8034(4) .
P1 C1 1.817(4) .
P1 C7 1.826(3) .
P1 C13 1.828(3) .
P2 C14 1.818(3) .
P2 C20 1.815(3) .
P2 C26 1.824(3) .
C1 C2 1.391(5) .
C1 C6 1.389(5) .
C2 C3 1.393(5) .
C2 H2A 0.9500 .
C3 C4 1.382(6) .
C3 H3A 0.9500 .
C4 C5 1.389(6) .
C4 H4A 0.9500 .
C5 C6 1.383(6) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C12 1.386(5) .
C7 C8 1.396(5) .
C8 C9 1.386(5) .
C8 H8A 0.9500 .
C9 C10 1.385(6) .
C9 H9A 0.9500 .
C10 C11 1.371(7) .
C10 H10A 0.9500 .
C11 C12 1.389(6) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C26 1.548(5) 3_666
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.391(5) .
C14 C15 1.396(5) .
C15 C16 1.396(5) .
C15 H15A 0.9500 .
C16 C17 1.381(6) .
C16 H16A 0.9500 .
C17 C18 1.385(6) .
C17 H17A 0.9500 .
C18 C19 1.388(5) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.391(5) .
C20 C25 1.390(5) .
C21 C22 1.389(5) .
C21 H21A 0.9500 .
C22 C23 1.374(6) .
C22 H22A 0.9500 .
C23 C24 1.362(6) .
C23 H23A 0.9500 .
C24 C25 1.395(5) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C26 C13 1.548(5) 3_666
C26 H26A 0.9900 .
C26 H26B 0.9900 .
Cl1 C27B 1.648(7) .
Cl1 C27A 1.870(8) .
Cl2 C27A 1.681(8) .
Cl2 C27B 1.850(7) .
C27A H27A 0.9900 .
C27A H27B 0.9900 .
C27B H27C 0.9900 .
C27B H27D 0.9900 .
