#------------------------------------------------------------------------------
#$Date: 2016-05-17 08:17:48 +0300 (Tue, 17 May 2016) $
#$Revision: 182985 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/55/7055566.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_7055566
loop_
_publ_author_name
'Molitor, Sebastian'
'Mahler, Christoph'
'Gessner, Viktoria H.'
_publ_section_title
;
 Synthesis and Solid-State Structures of Gold(I) Complexes of Diphosphines
;
_journal_name_full               'New J. Chem.'
_journal_paper_doi               10.1039/C6NJ00786D
_journal_year                    2016
_chemical_formula_moiety         'C28 H28 Au2 Cl2 O4 P2'
_chemical_formula_sum            'C28 H28 Au2 Cl2 O4 P2'
_chemical_formula_weight         955.28
_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-2014/7
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.885(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.401(2)
_cell_length_b                   12.9857(19)
_cell_length_c                   14.468(3)
_cell_measurement_reflns_used    3972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.87
_cell_volume                     2841.4(8)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11261
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.323
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    10.649
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5120
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0141P)²+1.9654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2152
_reflns_number_total             2502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj00786d2.cif
_cod_data_source_block           sad
_cod_database_code               7055566
_shelx_shelxl_version_number     2014/7
_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   0.281
_shelx_estimated_absorpt_t_max   0.483
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 0.05440(2) 0.37143(2) 0.15764(2) 0.01157(6) Uani 1 1 d . .
Cl1 Cl 0.13706(7) 0.24033(8) 0.23463(8) 0.0210(3) Uani 1 1 d . .
P1 P -0.01793(7) 0.49845(8) 0.07182(8) 0.0103(2) Uani 1 1 d . .
O1 O -0.41033(18) 0.4692(2) -0.0245(2) 0.0135(7) Uani 1 1 d . .
C1 C -0.1377(3) 0.4868(3) 0.0472(3) 0.0120(10) Uani 1 1 d . .
O2 O 0.10206(19) 0.9190(2) 0.2000(2) 0.0174(7) Uani 1 1 d . .
C2 C -0.1765(3) 0.4000(3) 0.0008(3) 0.0117(10) Uani 1 1 d . .
H2 H -0.1398 0.3456 -0.0132 0.014 Uiso 1 1 calc R U
C3 C -0.2675(3) 0.3906(3) -0.0255(3) 0.0112(9) Uani 1 1 d . .
H3 H -0.2929 0.3322 -0.0599 0.013 Uiso 1 1 calc R U
C4 C -0.3210(3) 0.4685(3) -0.0006(3) 0.0114(10) Uani 1 1 d . .
C5 C -0.2831(3) 0.5531(3) 0.0513(3) 0.0126(10) Uani 1 1 d . .
H5 H -0.3198 0.6039 0.0715 0.015 Uiso 1 1 calc R U
C6 C -0.1922(3) 0.5629(3) 0.0733(3) 0.0132(10) Uani 1 1 d . .
H6 H -0.1667 0.6221 0.1064 0.016 Uiso 1 1 calc R U
C7 C -0.4525(3) 0.3987(3) -0.0956(3) 0.0172(11) Uani 1 1 d . .
H7A H -0.5164 0.4116 -0.1089 0.026 Uiso 1 1 calc R U
H7B H -0.4413 0.3279 -0.0731 0.026 Uiso 1 1 calc R U
H7C H -0.4287 0.4085 -0.1531 0.026 Uiso 1 1 calc R U
C8 C 0.0130(3) 0.6253(3) 0.1153(3) 0.0110(9) Uani 1 1 d . .
C9 C -0.0286(3) 0.7150(3) 0.0739(3) 0.0126(10) Uani 1 1 d . .
H9 H -0.0783 0.7093 0.0242 0.015 Uiso 1 1 calc R U
C10 C 0.0022(3) 0.8109(3) 0.1048(3) 0.0135(10) Uani 1 1 d . .
H10 H -0.0280 0.8707 0.0779 0.016 Uiso 1 1 calc R U
C11 C 0.0768(3) 0.8213(3) 0.1746(3) 0.0120(10) Uani 1 1 d . .
C12 C 0.1204(3) 0.7335(3) 0.2158(3) 0.0129(10) Uani 1 1 d . .
H12 H 0.1721 0.7399 0.2630 0.015 Uiso 1 1 calc R U
C13 C 0.0873(3) 0.6369(3) 0.1868(3) 0.0148(10) Uani 1 1 d . .
H13 H 0.1159 0.5773 0.2162 0.018 Uiso 1 1 calc R U
C14 C 0.1831(3) 0.9341(3) 0.2655(3) 0.0214(11) Uani 1 1 d . .
H14A H 0.2315 0.9003 0.2419 0.032 Uiso 1 1 calc R U
H14B H 0.1779 0.9043 0.3265 0.032 Uiso 1 1 calc R U
H14C H 0.1954 1.0080 0.2731 0.032 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'
O O 0.0106 0.0060 '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_3
P1 Au1 Cl1 174.37(4) .
C8 P1 C1 109.71(19) .
C8 P1 Au1 114.32(14) .
C1 P1 Au1 115.39(14) .
C8 P1 P1 102.24(15) 5_565
C1 P1 P1 103.77(15) 5_565
Au1 P1 P1 110.08(7) 5_565
C4 O1 C7 118.6(3) .
C2 C1 C6 118.7(4) .
C2 C1 P1 119.4(3) .
C6 C1 P1 121.9(3) .
C11 O2 C14 118.4(3) .
C3 C2 C1 121.7(4) .
C2 C3 C4 118.7(4) .
O1 C4 C5 115.7(4) .
O1 C4 C3 124.1(4) .
C5 C4 C3 120.2(4) .
C6 C5 C4 119.9(4) .
C5 C6 C1 120.5(4) .
C13 C8 C9 117.9(4) .
C13 C8 P1 118.9(3) .
C9 C8 P1 122.8(3) .
C10 C9 C8 120.6(4) .
C9 C10 C11 120.8(4) .
O2 C11 C10 116.3(4) .
O2 C11 C12 123.9(4) .
C10 C11 C12 119.8(4) .
C13 C12 C11 119.3(4) .
C12 C13 C8 121.5(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2318(11) .
Au1 Cl1 2.2856(11) .
P1 C8 1.795(4) .
P1 C1 1.818(4) .
P1 P1 2.249(2) 5_565
O1 C4 1.354(5) .
O1 C7 1.437(5) .
C1 C2 1.388(6) .
C1 C6 1.394(6) .
O2 C11 1.358(5) .
O2 C14 1.431(5) .
C2 C3 1.386(6) .
C3 C4 1.395(6) .
C4 C5 1.395(6) .
C5 C6 1.382(6) .
C8 C13 1.399(6) .
C8 C9 1.407(6) .
C9 C10 1.378(6) .
C10 C11 1.385(6) .
C11 C12 1.397(6) .
C12 C13 1.389(6) .
