#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:16:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180032 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/26/7032666.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_7032666
loop_
_publ_author_name
'Catalano, Vincent J.'
'López-de-Luzuriaga, José M'
'Monge, Miguel'
'Olmos, M. Elena'
'Pascual, David'
_publ_section_title
;
 Copper(i)-assisted red-shifted phosphorescence in Au(i)Cu(i)
 heteropolynuclear complexes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16486
_journal_page_last               16497
_journal_paper_doi               10.1039/c4dt02154a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C48 H26 Au2 Cl4 F6 N2 P2'
_chemical_formula_weight         1342.38
_chemical_name_common            2
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 123.80
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6243(7)
_cell_length_b                   12.2228(4)
_cell_length_c                   17.6926(9)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.35
_cell_volume                     4425.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40972
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.941
_exptl_absorpt_coefficient_mu    7.001
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       rod
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0180P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5131
_reflns_number_total             6470
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02154a2.cif
_cod_data_source_block           cat12
_cod_depositor_comments
'Adding full bibliography for 7032665--7032668.cif.'
_cod_original_cell_volume        4425.3(3)
_cod_database_code               7032666
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.166
_shelx_estimated_absorpt_t_max   0.721
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.11124(2) 0.19017(2) 0.03071(2) 0.01365(4) Uani 1 1 d . .
P1 P 0.06202(4) 0.21983(7) 0.10606(5) 0.01271(17) Uani 1 1 d . .
Cl1 Cl 0.19701(4) -0.12884(7) -0.11415(6) 0.02492(19) Uani 1 1 d . .
Cl2 Cl 0.20496(4) 0.29389(7) -0.19442(6) 0.02507(19) Uani 1 1 d . .
F1 F 0.14846(9) -0.03628(15) -0.01108(13) 0.0210(4) Uani 1 1 d . .
F2 F 0.22322(9) 0.05739(17) -0.19514(13) 0.0241(5) Uani 1 1 d . .
F3 F 0.15696(10) 0.33258(15) -0.07867(14) 0.0228(5) Uani 1 1 d . .
N1 N 0.02509(12) 0.0913(2) 0.19643(16) 0.0119(5) Uani 1 1 d . .
C1 C 0.15190(15) 0.1498(3) -0.0402(2) 0.0138(6) Uani 1 1 d . .
C2 C 0.16259(15) 0.0427(3) -0.0516(2) 0.0152(7) Uani 1 1 d . .
C3 C 0.18661(15) 0.0075(3) -0.1018(2) 0.0157(7) Uani 1 1 d . .
C4 C 0.20100(15) 0.0876(3) -0.1437(2) 0.0178(7) Uani 1 1 d . .
C5 C 0.19113(15) 0.1964(3) -0.1365(2) 0.0171(7) Uani 1 1 d . .
C6 C 0.16730(16) 0.2251(3) -0.0842(2) 0.0154(7) Uani 1 1 d . .
C7 C 0.04994(14) 0.0891(2) 0.1462(2) 0.0115(6) Uani 1 1 d . .
C8 C 0.06751(15) -0.0082(3) 0.1226(2) 0.0162(7) Uani 1 1 d . .
H8A H 0.0863 -0.0059 0.0881 0.019 Uiso 1 1 calc R U
C9 C 0.05723(15) -0.1061(3) 0.1500(2) 0.0157(7) Uani 1 1 d . .
H9A H 0.0691 -0.1726 0.1351 0.019 Uiso 1 1 calc R U
C10 C 0.02899(14) -0.1075(3) 0.2004(2) 0.0137(6) Uani 1 1 d . .
C11 C 0.01431(14) -0.0054(3) 0.2230(2) 0.0115(6) Uani 1 1 d . .
C12 C 0.01426(15) -0.2083(3) 0.2269(2) 0.0153(7) Uani 1 1 d . .
H12A H 0.0248 -0.2759 0.2115 0.018 Uiso 1 1 calc R U
C13 C -0.01823(15) 0.2812(3) 0.0342(2) 0.0138(6) Uani 1 1 d . .
C14 C -0.07207(15) 0.2535(3) 0.0367(2) 0.0192(7) Uani 1 1 d . .
H14A H -0.0678 0.1999 0.0786 0.023 Uiso 1 1 calc R U
C15 C -0.13181(17) 0.3038(3) -0.0216(2) 0.0251(8) Uani 1 1 d . .
H15A H -0.1685 0.2837 -0.0201 0.030 Uiso 1 1 calc R U
C16 C -0.13832(17) 0.3833(3) -0.0821(2) 0.0233(8) Uani 1 1 d . .
H16A H -0.1793 0.4180 -0.1217 0.028 Uiso 1 1 calc R U
C17 C -0.08503(17) 0.4120(3) -0.0847(2) 0.0218(8) Uani 1 1 d . .
H17A H -0.0894 0.4666 -0.1260 0.026 Uiso 1 1 calc R U
C18 C -0.02526(16) 0.3613(3) -0.0273(2) 0.0181(7) Uani 1 1 d . .
H18A H 0.0111 0.3808 -0.0297 0.022 Uiso 1 1 calc R U
C19 C 0.10627(15) 0.3078(3) 0.2045(2) 0.0128(6) Uani 1 1 d . .
C20 C 0.17159(15) 0.3315(3) 0.2398(2) 0.0166(7) Uani 1 1 d . .
H20A H 0.1917 0.3031 0.2111 0.020 Uiso 1 1 calc R U
C21 C 0.20742(16) 0.3964(3) 0.3167(2) 0.0214(7) Uani 1 1 d . .
H21A H 0.2520 0.4121 0.3411 0.026 Uiso 1 1 calc R U
C22 C 0.17770(17) 0.4382(3) 0.3576(2) 0.0234(8) Uani 1 1 d . .
H22A H 0.2023 0.4821 0.4107 0.028 Uiso 1 1 calc R U
C23 C 0.11256(17) 0.4169(3) 0.3222(2) 0.0239(8) Uani 1 1 d . .
H23A H 0.0924 0.4472 0.3502 0.029 Uiso 1 1 calc R U
C24 C 0.07676(16) 0.3513(3) 0.2458(2) 0.0183(7) Uani 1 1 d . .
H24A H 0.0321 0.3360 0.2217 0.022 Uiso 1 1 calc R U
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
_geom_angle_site_symmetry_3
C1 Au1 P1 174.87(9) . .
C19 P1 C13 105.48(14) . .
C19 P1 C7 106.58(14) . .
C13 P1 C7 106.44(14) . .
C19 P1 Au1 115.29(10) . .
C13 P1 Au1 112.54(10) . .
C7 P1 Au1 109.95(10) . .
C7 N1 C11 117.8(3) . .
C2 C1 C6 114.6(3) . .
C2 C1 Au1 121.2(2) . .
C6 C1 Au1 124.1(2) . .
F1 C2 C1 118.4(3) . .
F1 C2 C3 116.4(3) . .
C1 C2 C3 125.3(3) . .
C2 C3 C4 116.8(3) . .
C2 C3 Cl1 122.1(3) . .
C4 C3 Cl1 121.1(2) . .
F2 C4 C5 119.3(3) . .
F2 C4 C3 119.2(3) . .
C5 C4 C3 121.6(3) . .
C4 C5 C6 118.1(3) . .
C4 C5 Cl2 120.7(2) . .
C6 C5 Cl2 121.2(3) . .
F3 C6 C1 118.9(3) . .
F3 C6 C5 117.4(3) . .
C1 C6 C5 123.7(3) . .
N1 C7 C8 123.2(3) . .
N1 C7 P1 118.3(2) . .
C8 C7 P1 118.5(2) . .
C9 C8 C7 119.1(3) . .
C9 C8 H8A 120.4 . .
C7 C8 H8A 120.4 . .
C8 C9 C10 119.4(3) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
C9 C10 C11 117.6(3) . .
C9 C10 C12 121.5(3) . .
C11 C10 C12 120.9(3) . .
N1 C11 C10 122.8(3) . .
N1 C11 C11 118.94(16) . 2
C10 C11 C11 118.24(17) . 2
C12 C12 C10 120.80(18) 2 .
C12 C12 H12A 119.6 2 .
C10 C12 H12A 119.6 . .
C14 C13 C18 119.1(3) . .
C14 C13 P1 124.2(2) . .
C18 C13 P1 116.7(2) . .
C15 C14 C13 120.3(3) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
C14 C15 C16 120.3(3) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C17 C16 C15 119.9(3) . .
C17 C16 H16A 120.1 . .
C15 C16 H16A 120.1 . .
C16 C17 C18 120.2(3) . .
C16 C17 H17A 119.9 . .
C18 C17 H17A 119.9 . .
C17 C18 C13 120.2(3) . .
C17 C18 H18A 119.9 . .
C13 C18 H18A 119.9 . .
C24 C19 C20 119.6(3) . .
C24 C19 P1 121.5(2) . .
C20 C19 P1 118.9(2) . .
C21 C20 C19 120.3(3) . .
C21 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
C22 C21 C20 119.5(3) . .
C22 C21 H21A 120.3 . .
C20 C21 H21A 120.3 . .
C21 C22 C23 120.8(3) . .
C21 C22 H22A 119.6 . .
C23 C22 H22A 119.6 . .
C22 C23 C24 119.9(3) . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C23 C24 C19 119.9(3) . .
C23 C24 H24A 120.0 . .
C19 C24 H24A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.054(3) .
Au1 P1 2.2750(8) .
P1 C19 1.807(3) .
P1 C13 1.814(3) .
P1 C7 1.839(3) .
Cl1 C3 1.718(3) .
Cl2 C5 1.725(3) .
F1 C2 1.358(3) .
F2 C4 1.348(3) .
F3 C6 1.352(4) .
N1 C7 1.330(4) .
N1 C11 1.351(4) .
C1 C2 1.371(4) .
C1 C6 1.388(4) .
C2 C3 1.383(4) .
C3 C4 1.388(5) .
C4 C5 1.371(5) .
C5 C6 1.388(4) .
C7 C8 1.406(4) .
C8 C9 1.367(4) .
C8 H8A 0.9500 .
C9 C10 1.403(4) .
C9 H9A 0.9500 .
C10 C11 1.417(4) .
C10 C12 1.436(4) .
C11 C11 1.471(6) 2
C12 C12 1.342(6) 2
C12 H12A 0.9500 .
C13 C14 1.393(4) .
C13 C18 1.401(4) .
C14 C15 1.385(5) .
C14 H14A 0.9500 .
C15 C16 1.389(5) .
C15 H15A 0.9500 .
C16 C17 1.383(5) .
C16 H16A 0.9500 .
C17 C18 1.385(4) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.392(4) .
C19 C20 1.394(4) .
C20 C21 1.387(4) .
C20 H20A 0.9500 .
C21 C22 1.382(5) .
C21 H21A 0.9500 .
C22 C23 1.384(5) .
C22 H22A 0.9500 .
C23 C24 1.387(4) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C6 C1 C2 F1 -179.7(3) .
Au1 C1 C2 F1 -3.0(4) .
C6 C1 C2 C3 0.0(5) .
Au1 C1 C2 C3 176.6(2) .
F1 C2 C3 C4 179.8(3) .
C1 C2 C3 C4 0.1(5) .
F1 C2 C3 Cl1 0.9(4) .
C1 C2 C3 Cl1 -178.7(3) .
C2 C3 C4 F2 -178.6(3) .
Cl1 C3 C4 F2 0.3(4) .
C2 C3 C4 C5 -0.8(5) .
Cl1 C3 C4 C5 178.1(2) .
F2 C4 C5 C6 179.0(3) .
C3 C4 C5 C6 1.2(5) .
F2 C4 C5 Cl2 1.6(4) .
C3 C4 C5 Cl2 -176.3(3) .
C2 C1 C6 F3 178.5(3) .
Au1 C1 C6 F3 2.0(4) .
C2 C1 C6 C5 0.5(5) .
Au1 C1 C6 C5 -176.0(2) .
C4 C5 C6 F3 -179.1(3) .
Cl2 C5 C6 F3 -1.6(4) .
C4 C5 C6 C1 -1.1(5) .
Cl2 C5 C6 C1 176.3(3) .
C11 N1 C7 C8 -2.4(4) .
C11 N1 C7 P1 177.8(2) .
C19 P1 C7 N1 50.6(3) .
C13 P1 C7 N1 -61.7(3) .
Au1 P1 C7 N1 176.2(2) .
C19 P1 C7 C8 -129.3(2) .
C13 P1 C7 C8 118.5(3) .
Au1 P1 C7 C8 -3.7(3) .
N1 C7 C8 C9 1.8(5) .
P1 C7 C8 C9 -178.3(2) .
C7 C8 C9 C10 0.5(5) .
C8 C9 C10 C11 -2.0(4) .
C8 C9 C10 C12 176.9(3) .
C7 N1 C11 C10 0.7(4) .
C7 N1 C11 C11 -178.8(3) 2
C9 C10 C11 N1 1.4(4) .
C12 C10 C11 N1 -177.4(3) .
C9 C10 C11 C11 -179.0(3) 2
C12 C10 C11 C11 2.1(5) 2
C9 C10 C12 C12 -178.3(4) 2
C11 C10 C12 C12 0.5(5) 2
C19 P1 C13 C14 -92.8(3) .
C7 P1 C13 C14 20.2(3) .
Au1 P1 C13 C14 140.7(3) .
C19 P1 C13 C18 87.4(3) .
C7 P1 C13 C18 -159.6(2) .
Au1 P1 C13 C18 -39.1(3) .
C18 C13 C14 C15 0.6(5) .
P1 C13 C14 C15 -179.2(3) .
C13 C14 C15 C16 -0.9(5) .
C14 C15 C16 C17 0.5(5) .
C15 C16 C17 C18 0.2(5) .
C16 C17 C18 C13 -0.5(5) .
C14 C13 C18 C17 0.1(5) .
P1 C13 C18 C17 179.9(2) .
C13 P1 C19 C24 41.7(3) .
C7 P1 C19 C24 -71.1(3) .
Au1 P1 C19 C24 166.5(2) .
C13 P1 C19 C20 -138.8(3) .
C7 P1 C19 C20 108.3(3) .
Au1 P1 C19 C20 -14.0(3) .
C24 C19 C20 C21 1.2(5) .
P1 C19 C20 C21 -178.3(3) .
C19 C20 C21 C22 -0.6(5) .
C20 C21 C22 C23 -0.6(5) .
C21 C22 C23 C24 1.2(5) .
C22 C23 C24 C19 -0.5(5) .
C20 C19 C24 C23 -0.6(5) .
P1 C19 C24 C23 178.8(3) .
