#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:05:09 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176008 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/76/7037695.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_7037695
loop_
_publ_author_name
'De Nisi, Assunta'
'Bergamini, Christian'
'Leonzio, Marco'
'Sartor, Giorgio'
'Fato, Romana'
'Naldi, Marina'
'Monari, Magda'
'Calonghi, Natalia'
'Bandini, Marco'
_publ_section_title
;
 Synthesis, cytotoxicity and anti-cancer activity of new alkynyl-gold(i)
 complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1546
_journal_page_last               1553
_journal_paper_doi               10.1039/c5dt02905h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C29 H27 Au N O2 P S'
_chemical_formula_weight         681.51
_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
_audit_update_record
;
2015-01-22 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.473(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.285(5)
_cell_length_b                   11.956(5)
_cell_length_c                   18.281(8)
_cell_measurement_temperature    296(2)
_cell_volume                     2684(2)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23071
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    5.644
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0395
_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)+(0.0202P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3285
_reflns_number_total             5253
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt02905h2.cif
_cod_data_source_block           autod_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037695--7037696.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7037695
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
Au Au 0.565619(18) 0.82761(2) 0.169983(13) 0.05062(9) Uani 1 1 d .
P P 0.47800(11) 0.89118(13) 0.26977(8) 0.0456(4) Uani 1 1 d .
S S 0.97613(13) 0.76528(16) 0.00315(9) 0.0593(5) Uani 1 1 d .
C25 C 0.3202(5) 1.0583(5) 0.2864(3) 0.0538(16) Uani 1 1 d .
H25 H 0.3563 1.0765 0.3301 0.065 Uiso 1 1 calc R
C24 C 0.3577(4) 0.9730(5) 0.2434(3) 0.0436(14) Uani 1 1 d .
C26 C 0.2287(5) 1.1164(5) 0.2642(4) 0.0590(18) Uani 1 1 d .
H26 H 0.2029 1.1735 0.2936 0.071 Uiso 1 1 calc R
C28 C 0.2122(5) 1.0074(5) 0.1568(3) 0.0561(17) Uani 1 1 d .
H28 H 0.1759 0.9899 0.1131 0.067 Uiso 1 1 calc R
C27 C 0.1748(5) 1.0923(5) 0.1996(4) 0.0591(18) Uani 1 1 d .
H27 H 0.1135 1.1330 0.1851 0.071 Uiso 1 1 calc R
C29 C 0.3044(5) 0.9471(5) 0.1784(3) 0.0504(16) Uani 1 1 d .
H29 H 0.3299 0.8897 0.1491 0.060 Uiso 1 1 calc R
C1 C 0.6451(5) 0.7814(5) 0.0810(3) 0.0497(16) Uani 1 1 d .
C2 C 0.6989(5) 0.7588(5) 0.0303(3) 0.0501(16) Uani 1 1 d .
C3 C 0.7659(5) 0.7309(5) -0.0323(3) 0.0597(18) Uani 1 1 d .
H3A H 0.7771 0.7982 -0.0607 0.072 Uiso 1 1 calc R
H3B H 0.7263 0.6782 -0.0633 0.072 Uiso 1 1 calc R
N N 0.8739(4) 0.6821(4) -0.0124(2) 0.0526(13) Uani 1 1 d .
C5 C 0.9699(4) 0.8144(5) 0.0938(3) 0.0450(15) Uani 1 1 d .
O1 O 1.0721(3) 0.6965(4) -0.0004(2) 0.0821(15) Uani 1 1 d .
C12 C 0.4322(5) 0.7869(5) 0.3343(3) 0.0472(15) Uani 1 1 d .
C13 C 0.5055(5) 0.7057(5) 0.3586(3) 0.0581(18) Uani 1 1 d .
H13 H 0.5765 0.7063 0.3421 0.070 Uiso 1 1 calc R
C17 C 0.3260(5) 0.7819(5) 0.3575(3) 0.0572(17) Uani 1 1 d .
H17 H 0.2750 0.8340 0.3408 0.069 Uiso 1 1 calc R
C14 C 0.4739(6) 0.6246(6) 0.4067(4) 0.071(2) Uani 1 1 d .
H14 H 0.5244 0.5723 0.4238 0.086 Uiso 1 1 calc R
C16 C 0.2963(6) 0.6993(6) 0.4056(4) 0.073(2) Uani 1 1 d .
H16 H 0.2253 0.6976 0.4221 0.087 Uiso 1 1 calc R
C15 C 0.3687(6) 0.6197(6) 0.4298(4) 0.074(2) Uani 1 1 d .
H15 H 0.3470 0.5634 0.4613 0.089 Uiso 1 1 calc R
C18 C 0.5622(4) 0.9868(5) 0.3240(3) 0.0477(15) Uani 1 1 d .
C19 C 0.6324(5) 1.0559(5) 0.2879(3) 0.0574(17) Uani 1 1 d .
H19 H 0.6381 1.0503 0.2374 0.069 Uiso 1 1 calc R
C23 C 0.5585(5) 0.9951(6) 0.3980(4) 0.075(2) Uani 1 1 d .
H23 H 0.5135 0.9474 0.4237 0.091 Uiso 1 1 calc R
C20 C 0.6946(5) 1.1336(6) 0.3261(4) 0.072(2) Uani 1 1 d .
H20 H 0.7409 1.1809 0.3011 0.086 Uiso 1 1 calc R
C10 C 0.9100(5) 0.9081(5) 0.1103(4) 0.0613(18) Uani 1 1 d .
H10 H 0.8732 0.9472 0.0734 0.074 Uiso 1 1 calc R
C6 C 1.0238(5) 0.7567(5) 0.1489(4) 0.0556(17) Uani 1 1 d .
H6 H 1.0637 0.6929 0.1382 0.067 Uiso 1 1 calc R
C9 C 0.9049(5) 0.9434(5) 0.1812(4) 0.0667(19) Uani 1 1 d .
H9 H 0.8649 1.0071 0.1918 0.080 Uiso 1 1 calc R
C8 C 0.9576(6) 0.8868(6) 0.2375(4) 0.0627(19) Uani 1 1 d .
C7 C 1.0184(5) 0.7939(6) 0.2202(4) 0.064(2) Uani 1 1 d .
H7 H 1.0562 0.7557 0.2572 0.077 Uiso 1 1 calc R
C21 C 0.6886(5) 1.1414(5) 0.3998(4) 0.0658(19) Uani 1 1 d .
H21 H 0.7312 1.1933 0.4253 0.079 Uiso 1 1 calc R
C22 C 0.6209(6) 1.0739(7) 0.4360(4) 0.085(2) Uani 1 1 d .
H22 H 0.6158 1.0799 0.4865 0.102 Uiso 1 1 calc R
O2 O 0.9622(3) 0.8580(4) -0.0453(2) 0.0785(14) Uani 1 1 d .
C4 C 0.8688(5) 0.5782(5) 0.0303(3) 0.0683(19) Uani 1 1 d .
H4A H 0.8290 0.5913 0.0740 0.102 Uiso 1 1 calc R
H4B H 0.9414 0.5542 0.0433 0.102 Uiso 1 1 calc R
H4C H 0.8329 0.5213 0.0016 0.102 Uiso 1 1 calc R
C11 C 0.9532(6) 0.9274(6) 0.3157(3) 0.105(3) Uani 1 1 d .
H11A H 0.9873 0.9994 0.3197 0.157 Uiso 1 1 calc R
H11B H 0.9908 0.8753 0.3473 0.157 Uiso 1 1 calc R
H11C H 0.8786 0.9331 0.3297 0.157 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
C1 Au P 176.49(17)
C12 P C18 105.0(3)
C12 P C24 106.1(3)
C18 P C24 104.6(3)
C12 P Au 116.94(19)
C18 P Au 111.9(2)
C24 P Au 111.34(19)
O2 S O1 120.1(3)
O2 S N 106.7(3)
O1 S N 105.9(3)
O2 S C5 108.5(3)
O1 S C5 106.8(3)
N S C5 108.5(2)
C26 C25 C24 119.4(6)
C25 C24 C29 120.1(5)
C25 C24 P 121.8(5)
C29 C24 P 118.1(5)
C27 C26 C25 121.5(6)
C27 C28 C29 120.4(6)
C28 C27 C26 119.1(6)
C24 C29 C28 119.6(5)
C2 C1 Au 174.9(6)
C1 C2 C3 179.7(8)
C2 C3 N 114.4(5)
C4 N C3 114.4(5)
C4 N S 117.9(4)
C3 N S 119.0(4)
C6 C5 C10 119.7(6)
C6 C5 S 119.3(5)
C10 C5 S 121.0(5)
C17 C12 C13 118.7(6)
C17 C12 P 122.6(5)
C13 C12 P 118.6(5)
C14 C13 C12 120.4(6)
C16 C17 C12 119.6(6)
C13 C14 C15 120.9(7)
C15 C16 C17 121.6(6)
C16 C15 C14 118.7(7)
C23 C18 C19 118.1(6)
C23 C18 P 123.8(5)
C19 C18 P 118.1(5)
C18 C19 C20 120.5(6)
C18 C23 C22 121.0(6)
C21 C20 C19 120.3(6)
C9 C10 C5 119.8(6)
C5 C6 C7 119.7(6)
C10 C9 C8 121.6(6)
C7 C8 C9 118.1(6)
C7 C8 C11 120.5(7)
C9 C8 C11 121.4(7)
C8 C7 C6 121.0(6)
C22 C21 C20 119.9(7)
C21 C22 C23 120.1(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au C1 1.996(6)
Au P 2.2726(16)
P C12 1.816(6)
P C18 1.818(6)
P C24 1.827(6)
S O2 1.426(4)
S O1 1.441(4)
S N 1.622(5)
S C5 1.761(6)
C25 C26 1.374(7)
C25 C24 1.374(7)
C24 C29 1.377(7)
C26 C27 1.369(8)
C28 C27 1.369(8)
C28 C29 1.390(7)
C1 C2 1.183(7)
C2 C3 1.466(8)
C3 N 1.485(6)
N C4 1.468(7)
C5 C6 1.378(7)
C5 C10 1.378(7)
C12 C17 1.383(7)
C12 C13 1.389(7)
C13 C14 1.371(8)
C17 C16 1.378(8)
C14 C15 1.371(8)
C16 C15 1.368(8)
C18 C23 1.360(7)
C18 C19 1.375(7)
C19 C20 1.381(8)
C23 C22 1.388(8)
C20 C21 1.354(8)
C10 C9 1.365(8)
C6 C7 1.381(8)
C9 C8 1.379(8)
C8 C7 1.379(8)
C8 C11 1.512(8)
C21 C22 1.345(8)
