#------------------------------------------------------------------------------
#$Date: 2016-05-17 08:17:48 +0300 (Tue, 17 May 2016) $
#$Revision: 182985 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/55/7055563.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_7055563
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 O4 P2'
_chemical_formula_sum            'C28 H28 O4 P2'
_chemical_formula_weight         490.44
_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                 91.838(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3337(13)
_cell_length_b                   8.0972(7)
_cell_length_c                   21.2171(19)
_cell_measurement_reflns_used    4541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.84
_cell_volume                     2461.2(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0578
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15540
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.890
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0431
_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)+(0.0621P)²+3.2546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2102
_reflns_number_total             2523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj00786d2.cif
_cod_data_source_block           sad
_cod_database_code               7055563
_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   0.948
_shelx_estimated_absorpt_t_max   0.992
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
P1 P 0.45328(3) 0.06016(6) 0.29071(2) 0.01078(16) Uani 1 1 d . .
C1 C 0.53274(13) 0.1308(2) 0.35512(9) 0.0125(4) Uani 1 1 d . .
O1 O 0.40053(10) 0.10983(19) 0.41697(7) 0.0187(3) Uani 1 1 d . .
O2 O 0.34143(9) -0.16565(18) 0.21700(6) 0.0169(3) Uani 1 1 d . .
C2 C 0.62558(14) 0.1777(2) 0.34917(10) 0.0167(4) Uani 1 1 d . .
H2 H 0.6547 0.1608 0.3101 0.020 Uiso 1 1 calc R U
C3 C 0.67699(15) 0.2491(3) 0.39919(10) 0.0217(5) Uani 1 1 d . .
H3 H 0.7403 0.2798 0.3941 0.026 Uiso 1 1 calc R U
C4 C 0.63482(16) 0.2746(3) 0.45618(10) 0.0226(5) Uani 1 1 d . .
H4 H 0.6693 0.3241 0.4902 0.027 Uiso 1 1 calc R U
C5 C 0.54256(15) 0.2285(3) 0.46405(10) 0.0198(5) Uani 1 1 d . .
H5 H 0.5142 0.2452 0.5034 0.024 Uiso 1 1 calc R U
C6 C 0.49200(14) 0.1576(2) 0.41397(9) 0.0146(4) Uani 1 1 d . .
C7 C 0.35128(16) 0.1521(3) 0.47195(10) 0.0245(5) Uani 1 1 d . .
H7A H 0.3548 0.2717 0.4787 0.037 Uiso 1 1 calc R U
H7B H 0.3794 0.0948 0.5086 0.037 Uiso 1 1 calc R U
H7C H 0.2858 0.1188 0.4664 0.037 Uiso 1 1 calc R U
C8 C 0.43685(13) -0.1585(2) 0.30849(9) 0.0127(4) Uani 1 1 d . .
C9 C 0.47711(14) -0.2376(3) 0.36088(9) 0.0150(4) Uani 1 1 d . .
H9 H 0.5161 -0.1764 0.3894 0.018 Uiso 1 1 calc R U
C10 C 0.46147(15) -0.4039(3) 0.37237(10) 0.0192(5) Uani 1 1 d . .
H10 H 0.4899 -0.4559 0.4082 0.023 Uiso 1 1 calc R U
C11 C 0.40420(15) -0.4934(3) 0.33129(11) 0.0209(5) Uani 1 1 d . .
H11 H 0.3931 -0.6071 0.3392 0.025 Uiso 1 1 calc R U
C12 C 0.36275(14) -0.4184(3) 0.27862(10) 0.0186(4) Uani 1 1 d . .
H12 H 0.3237 -0.4805 0.2504 0.022 Uiso 1 1 calc R U
C13 C 0.37866(13) -0.2521(3) 0.26750(9) 0.0147(4) Uani 1 1 d . .
C14 C 0.29383(15) -0.2584(3) 0.16842(10) 0.0208(5) Uani 1 1 d . .
H14A H 0.2768 -0.1851 0.1331 0.031 Uiso 1 1 calc R U
H14B H 0.2372 -0.3075 0.1851 0.031 Uiso 1 1 calc R U
H14C H 0.3349 -0.3462 0.1537 0.031 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'
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
C8 P1 C1 103.20(9) .
C8 P1 P1 104.23(6) 2_655
C1 P1 P1 101.73(7) 2_655
C2 C1 C6 117.48(18) .
C2 C1 P1 125.94(15) .
C6 C1 P1 116.14(14) .
C6 O1 C7 118.06(16) .
C13 O2 C14 117.30(16) .
C1 C2 C3 121.71(19) .
C4 C3 C2 119.4(2) .
C3 C4 C5 120.57(19) .
C4 C5 C6 119.6(2) .
O1 C6 C5 123.84(18) .
O1 C6 C1 114.91(17) .
C5 C6 C1 121.26(19) .
C9 C8 C13 117.92(18) .
C9 C8 P1 123.91(15) .
C13 C8 P1 118.16(15) .
C10 C9 C8 121.43(19) .
C11 C10 C9 119.59(19) .
C10 C11 C12 120.5(2) .
C13 C12 C11 119.6(2) .
O2 C13 C12 124.45(19) .
O2 C13 C8 114.55(17) .
C12 C13 C8 121.00(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C8 1.827(2) .
P1 C1 1.8418(19) .
P1 P1 2.2193(10) 2_655
C1 C2 1.394(3) .
C1 C6 1.412(3) .
O1 C6 1.370(2) .
O1 C7 1.425(2) .
O2 C13 1.373(2) .
O2 C14 1.431(2) .
C2 C3 1.397(3) .
C3 C4 1.385(3) .
C4 C5 1.389(3) .
C5 C6 1.391(3) .
C8 C9 1.392(3) .
C8 C13 1.407(3) .
C9 C10 1.388(3) .
C10 C11 1.383(3) .
C11 C12 1.389(3) .
C12 C13 1.387(3) .
