Heterobimetallic propargyl gold complexes with π-bound copper or silver with enhanced anticancer activity.
Johnson, Alice; Marzo, Isabel; Gimeno, M Concepción; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11736–11742; doi:10.1039/d0dt02113j

data_7705141
_publ_section_title
;
 Heterobimetallic propargyl gold complexes with \p-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_moiety         'C42 H34 Au2 O P2'
_chemical_formula_sum            'C42 H34 Au2 O P2'
_chemical_formula_weight         1010.618
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_Int_Tables_number      56
_audit_creation_date             2020-07-10
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-07-29 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9189(13)
_cell_length_b                   9.0536(6)
_cell_length_c                   17.5745(11)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.43
_cell_volume                     3487.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SMART
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9608
_diffrn_measurement_device_type  'SMART Apex CCD'
_diffrn_measurement_method       'w rotations with narrow frames'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9608
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39861
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9608
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    8.528
_exptl_absorpt_correction_T_max  0.3814
_exptl_absorpt_correction_T_min  0.1172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_description       prism
_exptl_crystal_F_000             1918.279
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.3862
_refine_diff_density_min         -1.2712
_refine_diff_density_rms         0.2152
_refine_ls_d_res_high            0.7409
_refine_ls_d_res_low             10.9594
_refine_ls_goodness_of_fit_ref   1.0559
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.0464
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+16.0089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              29
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3558
_reflns_number_total             4314
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt02113j2.cif
_cod_data_source_block           con250s
_cod_depositor_comments
'Adding full bibliography for 7705135--7705141.cif.'
_cod_database_code               7705141
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2A-C1 \\sim C1B-C1A
 with sigma of 0.001
 C2-C1A \\sim C3-C2A
 with sigma of 0.001
 O-C3 \\sim O-C2
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C2A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
4. Rigid body (RIGU) restrains
 C1, C3, C2A, O, C2, C1A, C1B, Au1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C1(0.5) C3(0.5) H3a(0.5) H3b(0.5) C2A(0.5) O(0.5) C2(0.5) H2a(0.5)
 H2b(0.5) C1A(0.5) C1B(0.5)
 Fixed U11: C1(0.02932) C1B(0.02932)
 Fixed U12: C1(0.00796) C1B(0.00796)
 Fixed U13: C1(0.00445) C1B(0.00445)
 Fixed U22: C1(0.04104) C1B(0.04104)
 Fixed U23: C1(-0.00703) C1B(-0.00703)
 Fixed U33: C1(0.03844) C1B(0.03844)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C2(H2a,H2b)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'