#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:04:38 +0100 (vie 25 de mar de 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003509.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_7003509
loop_
_publ_author_name
'Li, Peiyi'
'Ahrens, Birte'
'Bond, Andrew D.'
'Davies, John E.'
'Koentjoro, Olivia F.'
'Raithby, Paul R.'
'Teat, Simon J.'
_publ_section_title
;
 A new series of dinuclear Au(i) complexes linked by diethynylpyridine
 groups
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              1635
_journal_page_last               1646
_journal_paper_doi               10.1039/b716664h
_journal_year                    2008
_chemical_formula_sum            'C50 H36 Au2 N2 P2'
_chemical_formula_weight         1120.68
_chemical_name_common            'Complex 4'
_chemical_name_systematic        'Complex 4'
_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                 96.947(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0693(1)
_cell_length_b                   13.7695(4)
_cell_length_c                   21.3934(6)
_cell_measurement_reflns_used    18945
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.53
_cell_volume                     2067.16(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
;
"Collect" data collection software, Nonius B.V., 1998.
;
_computing_data_reduction
;
"Collect" data collection software, Nonius B.V., 1998.
;
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18945
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    7.204
_exptl_absorpt_correction_T_max  0.7146
_exptl_absorpt_correction_T_min  0.2211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.848
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0309
_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/[σ²(Fo²)+(0.0334P)²+2.2934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                3943
_reflns_number_total             4705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716664h.txt
_cod_data_source_block           pr0054
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003509
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 1.17898(2) 0.837595(12) 0.741443(7) 0.03037(7) Uani 1 1 d . . .
P1 P 1.35648(15) 0.83491(8) 0.65946(5) 0.0276(2) Uani 1 1 d . . .
C1 C 1.0064(6) 0.8483(3) 0.8092(2) 0.0314(9) Uani 1 1 d . . .
C2 C 0.8955(6) 0.8691(3) 0.84515(19) 0.0319(9) Uani 1 1 d . . .
C3 C 0.7713(5) 0.9026(3) 0.88874(18) 0.0286(9) Uani 1 1 d . . .
C4 C 0.5794(6) 0.8774(4) 0.8861(2) 0.0440(11) Uani 1 1 d . . .
H4A H 0.5236 0.8340 0.8545 0.053 Uiso 1 1 calc R . .
C5 C 0.4716(6) 0.9158(4) 0.9294(2) 0.0416(12) Uani 1 1 d . . .
H5A H 0.3403 0.8997 0.9274 0.050 Uiso 1 1 calc R . .
C6 C 0.5537(5) 0.9780(3) 0.97604(18) 0.0285(9) Uani 1 1 d . . .
N1 N 0.7375(5) 1.0043(3) 0.97879(17) 0.0394(9) Uani 1 1 d . . .
C7 C 0.8394(6) 0.9673(4) 0.9361(2) 0.0407(11) Uani 1 1 d . . .
H7A H 0.9690 0.9866 0.9381 0.049 Uiso 1 1 calc R . .
C101 C 1.1982(6) 0.8267(3) 0.5862(2) 0.0297(9) Uani 1 1 d . . .
C102 C 1.0436(6) 0.8911(3) 0.5784(2) 0.0362(10) Uani 1 1 d . . .
H10A H 1.0253 0.9366 0.6105 0.043 Uiso 1 1 calc R . .
C103 C 0.9180(6) 0.8877(4) 0.5237(2) 0.0438(12) Uani 1 1 d . . .
H10B H 0.8157 0.9328 0.5179 0.053 Uiso 1 1 calc R . .
C104 C 0.9380(7) 0.8210(4) 0.4782(2) 0.0477(13) Uani 1 1 d . . .
H10C H 0.8489 0.8189 0.4412 0.057 Uiso 1 1 calc R . .
C105 C 1.0866(7) 0.7570(4) 0.4857(2) 0.0473(12) Uani 1 1 d . . .
H10D H 1.1005 0.7105 0.4538 0.057 Uiso 1 1 calc R . .
C106 C 1.2182(6) 0.7592(4) 0.5398(2) 0.0393(10) Uani 1 1 d . . .
H10E H 1.3211 0.7143 0.5447 0.047 Uiso 1 1 calc R . .
C111 C 1.5287(6) 0.7370(3) 0.65976(19) 0.0318(9) Uani 1 1 d . . .
C112 C 1.5323(10) 0.6653(4) 0.7044(3) 0.0672(19) Uani 1 1 d . . .
H11A H 1.4413 0.6653 0.7336 0.081 Uiso 1 1 calc R . .
C113 C 1.6697(10) 0.5925(5) 0.7067(3) 0.082(2) Uani 1 1 d . . .
H11B H 1.6717 0.5427 0.7375 0.099 Uiso 1 1 calc R . .
C114 C 1.8016(8) 0.5922(4) 0.6649(3) 0.0587(15) Uani 1 1 d . . .
H11C H 1.8961 0.5428 0.6670 0.070 Uiso 1 1 calc R . .
C115 C 1.7968(7) 0.6632(3) 0.6203(3) 0.0504(14) Uani 1 1 d . . .
H11D H 1.8866 0.6624 0.5907 0.060 Uiso 1 1 calc R . .
C116 C 1.6631(6) 0.7357(4) 0.6180(2) 0.0441(12) Uani 1 1 d . . .
H11E H 1.6629 0.7855 0.5873 0.053 Uiso 1 1 calc R . .
C121 C 1.5008(6) 0.9432(3) 0.65095(19) 0.0297(9) Uani 1 1 d . . .
C122 C 1.6504(6) 0.9618(4) 0.6979(2) 0.0417(11) Uani 1 1 d . . .
H12A H 1.6726 0.9195 0.7331 0.050 Uiso 1 1 calc R . .
C123 C 1.7659(6) 1.0410(4) 0.6936(2) 0.0475(13) Uani 1 1 d . . .
H12B H 1.8692 1.0523 0.7255 0.057 Uiso 1 1 calc R . .
C124 C 1.7343(7) 1.1043(4) 0.6438(3) 0.0495(13) Uani 1 1 d . . .
H12C H 1.8126 1.1600 0.6421 0.059 Uiso 1 1 calc R . .
C125 C 1.5880(8) 1.0865(4) 0.5962(3) 0.0600(15) Uani 1 1 d . . .
H12D H 1.5669 1.1291 0.5611 0.072 Uiso 1 1 calc R . .
C126 C 1.4719(7) 1.0053(4) 0.6002(2) 0.0472(12) Uani 1 1 d . . .
H12E H 1.3715 0.9927 0.5675 0.057 Uiso 1 1 calc R . .
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'
Au Au -2.0133 8.8022 '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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 174.84(12) . . ?
C111 P1 C101 107.4(2) . . ?
C111 P1 C121 102.9(2) . . ?
C101 P1 C121 104.93(18) . . ?
C111 P1 Au1 116.17(14) . . ?
C101 P1 Au1 109.07(14) . . ?
C121 P1 Au1 115.45(13) . . ?
C2 C1 Au1 169.2(4) . . ?
C1 C2 C3 174.7(5) . . ?
C7 C3 C4 116.1(4) . . ?
C7 C3 C2 119.7(4) . . ?
C4 C3 C2 124.2(4) . . ?
C5 C4 C3 119.4(4) . . ?
C4 C5 C6 120.3(4) . . ?
N1 C6 C5 121.1(4) . . ?
N1 C6 C6 115.7(4) . 3_677 ?
C5 C6 C6 123.1(4) . 3_677 ?
C7 N1 C6 117.8(4) . . ?
N1 C7 C3 125.2(4) . . ?
C106 C101 C102 119.2(4) . . ?
C106 C101 P1 123.8(3) . . ?
C102 C101 P1 116.9(3) . . ?
C103 C102 C101 119.4(4) . . ?
C104 C103 C102 121.2(5) . . ?
C103 C104 C105 119.8(5) . . ?
C104 C105 C106 120.7(5) . . ?
C101 C106 C105 119.7(4) . . ?
C112 C111 C116 118.9(4) . . ?
C112 C111 P1 119.6(3) . . ?
C116 C111 P1 121.4(3) . . ?
C111 C112 C113 119.9(5) . . ?
C114 C113 C112 120.4(5) . . ?
C115 C114 C113 119.6(5) . . ?
C114 C115 C116 120.4(5) . . ?
C115 C116 C111 120.7(4) . . ?
C126 C121 C122 118.8(4) . . ?
C126 C121 P1 123.6(3) . . ?
C122 C121 P1 117.6(3) . . ?
C123 C122 C121 120.3(4) . . ?
C122 C123 C124 120.9(4) . . ?
C123 C124 C125 119.8(5) . . ?
C124 C125 C126 119.3(5) . . ?
C121 C126 C125 120.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.011(4) . ?
Au1 P1 2.2769(11) . ?
P1 C111 1.816(4) . ?
P1 C101 1.816(4) . ?
P1 C121 1.828(4) . ?
C1 C2 1.197(6) . ?
C2 C3 1.432(5) . ?
C3 C7 1.389(6) . ?
C3 C4 1.396(6) . ?
C4 C5 1.376(6) . ?
C5 C6 1.388(6) . ?
C6 N1 1.344(5) . ?
C6 C6 1.477(8) 3_677 ?
N1 C7 1.332(5) . ?
C101 C106 1.380(6) . ?
C101 C102 1.401(6) . ?
C102 C103 1.381(6) . ?
C103 C104 1.359(7) . ?
C104 C105 1.366(7) . ?
C105 C106 1.394(6) . ?
C111 C112 1.372(6) . ?
C111 C116 1.381(6) . ?
C112 C113 1.392(8) . ?
C113 C114 1.368(8) . ?
C114 C115 1.364(7) . ?
C115 C116 1.372(6) . ?
C121 C126 1.378(6) . ?
C121 C122 1.391(6) . ?
C122 C123 1.372(7) . ?
C123 C124 1.373(7) . ?
C124 C125 1.383(7) . ?
C125 C126 1.396(7) . ?
