#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:36:57 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705138.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_7705138
loop_
_publ_author_name
'Johnson, Alice'
'Marzo, Isabel'
'Gimeno, M Concepción'
_publ_section_title
;
 Heterobimetallic propargyl gold complexes with π-bound copper or silver
 with enhanced anticancer activity.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11736
_journal_page_last               11742
_journal_paper_doi               10.1039/d0dt02113j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C27 H22 Au P S'
_chemical_formula_weight         606.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-29 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9759(7)
_cell_length_b                   16.5724(12)
_cell_length_c                   15.6715(12)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.50
_cell_measurement_theta_min      2.32
_cell_volume                     2273.6(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SMART
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'SMART APEX CCD'
_diffrn_measurement_method       'w rotations with narrow frames'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20660
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.671
_diffrn_reflns_theta_min         2.458
_exptl_absorpt_coefficient_mu    6.644
_exptl_absorpt_correction_T_max  0.2550
_exptl_absorpt_correction_T_min  0.1668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.320
_exptl_transmission_factor_max   0.2550
_exptl_transmission_factor_min   0.1668
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0295P)²+3.2728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5165
_reflns_number_total             5430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02113j2.cif
_cod_data_source_block           con282_0m
_cod_depositor_comments
'Adding full bibliography for 7705135--7705141.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705138
_shelx_shelxl_version_number     2016/6
_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   0.167
_shelx_estimated_absorpt_t_max   0.225
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.27381(2) 0.58085(2) 0.34069(2) 0.01558(5) Uani 1 1 d . . . . .
S1 S 0.48536(11) 0.36921(6) 0.09559(6) 0.0328(2) Uani 1 1 d . . . . .
P1 P 0.14929(8) 0.66400(4) 0.41733(5) 0.01560(14) Uani 1 1 d . . . . .
C1 C 0.3796(3) 0.51779(18) 0.26327(18) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.4462(3) 0.49205(19) 0.21009(19) 0.0208(6) Uani 1 1 d . . . . .
C3 C 0.5361(4) 0.4666(2) 0.1471(2) 0.0294(7) Uani 1 1 d . . . . .
H3A H 0.645128 0.465067 0.177593 0.035 Uiso 1 1 calc R U . . .
H3B H 0.525126 0.508078 0.100681 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3242(4) 0.3899(2) 0.0114(2) 0.0244(6) Uani 1 1 d . . . . .
C5 C 0.2814(5) 0.3291(2) -0.0499(2) 0.0346(8) Uani 1 1 d . . . . .
H5 H 0.338154 0.280291 -0.044725 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1560(5) 0.3394(3) -0.1186(3) 0.0449(10) Uani 1 1 d . . . . .
H6 H 0.126513 0.297177 -0.159906 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0739(5) 0.4101(3) -0.1274(3) 0.0449(11) Uani 1 1 d . . . . .
H7 H -0.012286 0.416753 -0.174514 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1179(5) 0.4715(3) -0.0671(2) 0.0409(10) Uani 1 1 d . . . . .
H8 H 0.063339 0.521032 -0.073794 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2410(4) 0.4611(2) 0.0029(2) 0.0305(7) Uani 1 1 d . . . . .
H9 H 0.268474 0.502773 0.045151 0.037 Uiso 1 1 calc R U . . .
C10 C 0.0759(3) 0.75192(18) 0.35194(18) 0.0172(5) Uani 1 1 d . . . . .
C11 C -0.0624(4) 0.78858(19) 0.35663(19) 0.0221(6) Uani 1 1 d . . . . .
H11 H -0.122772 0.766692 0.393739 0.027 Uiso 1 1 calc R U . . .
C12 C -0.1115(4) 0.8568(2) 0.3072(2) 0.0250(6) Uani 1 1 d . . . . .
H12 H -0.205330 0.881748 0.310622 0.030 Uiso 1 1 calc R U . . .
C13 C -0.0233(4) 0.8887(2) 0.2526(2) 0.0271(7) Uani 1 1 d . . . . .
H13 H -0.056941 0.935619 0.219092 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1134(4) 0.8524(2) 0.2467(2) 0.0263(7) Uani 1 1 d . . . . .
H14 H 0.173024 0.874093 0.209145 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1627(4) 0.78362(19) 0.29657(19) 0.0210(6) Uani 1 1 d . . . . .
H15 H 0.255934 0.758380 0.292615 0.025 Uiso 1 1 calc R U . . .
C16 C -0.0198(3) 0.62043(17) 0.44372(19) 0.0173(5) Uani 1 1 d . . . . .
C17 C -0.0679(4) 0.6384(2) 0.5197(2) 0.0228(6) Uani 1 1 d . . . . .
H17 H -0.004481 0.669710 0.564175 0.027 Uiso 1 1 calc R U . . .
C18 C -0.2085(4) 0.6109(2) 0.5311(2) 0.0250(6) Uani 1 1 d . . . . .
H18 H -0.241093 0.623402 0.583297 0.030 Uiso 1 1 calc R U . . .
C19 C -0.3006(4) 0.5655(2) 0.4668(2) 0.0269(7) Uani 1 1 d . . . . .
H19 H -0.397531 0.547697 0.474348 0.032 Uiso 1 1 calc R U . . .
C20 C -0.2529(4) 0.5456(2) 0.3914(2) 0.0321(8) Uani 1 1 d . . . . .
H20 H -0.316234 0.513662 0.347622 0.038 Uiso 1 1 calc R U . . .
C21 C -0.1119(4) 0.5726(2) 0.3799(2) 0.0269(7) Uani 1 1 d . . . . .
H21 H -0.078215 0.558476 0.328531 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2638(3) 0.70462(18) 0.51785(18) 0.0161(5) Uani 1 1 d . . . . .
C23 C 0.3783(3) 0.65662(19) 0.56825(19) 0.0204(6) Uani 1 1 d . . . . .
H23 H 0.395915 0.603794 0.549109 0.024 Uiso 1 1 calc R U . . .
C24 C 0.4666(4) 0.6861(2) 0.6464(2) 0.0254(7) Uani 1 1 d . . . . .
H24 H 0.542722 0.652850 0.681216 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4435(4) 0.7636(2) 0.6735(2) 0.0258(7) Uani 1 1 d . . . . .
H25 H 0.505047 0.783916 0.726359 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3313(4) 0.8115(2) 0.6238(2) 0.0273(7) Uani 1 1 d . . . . .
H26 H 0.315426 0.864702 0.642673 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2417(4) 0.78238(19) 0.5466(2) 0.0236(6) Uani 1 1 d . . . . .
H27 H 0.164531 0.815672 0.512809 0.028 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 173.51(9) . . ?
C4 S1 C3 104.09(17) . . ?
C16 P1 C22 107.05(13) . . ?
C16 P1 C10 103.33(14) . . ?
C22 P1 C10 104.94(13) . . ?
C16 P1 Au1 114.42(10) . . ?
C22 P1 Au1 115.70(10) . . ?
C10 P1 Au1 110.28(9) . . ?
C2 C1 Au1 169.0(3) . . ?
C1 C2 C3 175.1(3) . . ?
C2 C3 S1 115.7(2) . . ?
C5 C4 C9 119.4(3) . . ?
C5 C4 S1 115.7(3) . . ?
C9 C4 S1 124.9(3) . . ?
C6 C5 C4 120.2(4) . . ?
C7 C6 C5 120.6(4) . . ?
C6 C7 C8 119.4(4) . . ?
C9 C8 C7 120.5(4) . . ?
C8 C9 C4 119.9(4) . . ?
C15 C10 C11 119.6(3) . . ?
C15 C10 P1 118.1(2) . . ?
C11 C10 P1 122.3(2) . . ?
C12 C11 C10 120.1(3) . . ?
C11 C12 C13 119.9(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C15 119.5(3) . . ?
C10 C15 C14 120.3(3) . . ?
C17 C16 C21 119.4(3) . . ?
C17 C16 P1 123.1(2) . . ?
C21 C16 P1 117.2(2) . . ?
C16 C17 C18 120.2(3) . . ?
C19 C18 C17 120.0(3) . . ?
C18 C19 C20 120.4(3) . . ?
C19 C20 C21 119.8(3) . . ?
C20 C21 C16 120.1(3) . . ?
C27 C22 C23 118.9(3) . . ?
C27 C22 P1 122.1(2) . . ?
C23 C22 P1 119.0(2) . . ?
C24 C23 C22 120.2(3) . . ?
C25 C24 C23 120.1(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C27 120.2(3) . . ?
C26 C27 C22 120.6(3) . . ?
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 1.994(3) . ?
Au1 P1 2.2766(7) . ?
S1 C4 1.763(3) . ?
S1 C3 1.818(4) . ?
P1 C16 1.809(3) . ?
P1 C22 1.810(3) . ?
P1 C10 1.819(3) . ?
C1 C2 1.206(4) . ?
C2 C3 1.467(4) . ?
C4 C5 1.386(5) . ?
C4 C9 1.387(5) . ?
C5 C6 1.385(6) . ?
C6 C7 1.375(7) . ?
C7 C8 1.387(6) . ?
C8 C9 1.385(5) . ?
C10 C15 1.391(4) . ?
C10 C11 1.398(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.392(5) . ?
C13 C14 1.388(5) . ?
C14 C15 1.396(4) . ?
C16 C17 1.386(4) . ?
C16 C21 1.394(4) . ?
C17 C18 1.391(4) . ?
C18 C19 1.377(5) . ?
C19 C20 1.383(5) . ?
C20 C21 1.392(5) . ?
C22 C27 1.393(4) . ?
C22 C23 1.398(4) . ?
C23 C24 1.392(4) . ?
C24 C25 1.383(5) . ?
C25 C26 1.381(5) . ?
C26 C27 1.384(5) . ?
