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_7705140
_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
'C66 H56 Au2 Cu2 N6 P2, 4(C H2 Cl2), 2(H2 O), 2(N O3)'
_chemical_formula_sum            'C70 H68 Au2 Cl8 Cu2 N8 O8 P2'
_chemical_formula_weight         2015.961
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_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                72.656(1)
_cell_angle_beta                 76.336(1)
_cell_angle_gamma                83.163(1)
_cell_formula_units_Z            1
_cell_length_a                   10.6521(6)
_cell_length_b                   11.9337(7)
_cell_length_c                   15.9069(9)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.14
_cell_volume                     1872.92(19)
_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 0.9968
_diffrn_measured_fraction_theta_max 0.9005
_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  0.0206
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.9968
_diffrn_reflns_Laue_measured_fraction_max 0.9005
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22593
_diffrn_reflns_point_group_measured_fraction_full 0.9968
_diffrn_reflns_point_group_measured_fraction_max 0.9005
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    4.852
_exptl_absorpt_correction_T_max  0.4437
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       prism
_exptl_crystal_F_000             989.639
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.2178
_refine_diff_density_min         -0.7914
_refine_diff_density_rms         0.1087
_refine_ls_d_res_high            0.7406
_refine_ls_d_res_low             11.3754
_refine_ls_goodness_of_fit_ref   1.0513
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    66
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8705
_refine_ls_number_restraints     655
_refine_ls_restrained_S_all      1.0115
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.9440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                8111
_reflns_number_total             8705
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt02113j2.cif
_cod_data_source_block           con291_0m
_cod_depositor_comments
'Adding full bibliography for 7705135--7705141.cif.'
_cod_database_code               7705140
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N1_1-O1_1 = N1_1-O3_1
 1.25 with sigma of 0.02
 N1_1-O2_1
 1.24 with sigma of 0.02
 N1_2-O2_2
 1.24 with sigma of 0.02
 N1_2-O1_2 = N1_2-O3_2
 1.25 with sigma of 0.02
 O1_1-O2_1 \\sim O2_1-O3_1 \\sim O3_1-O1_1
 O1_2-O2_2 \\sim O2_2-O3_2 \\sim O3_2-O1_2
 with sigma of 0.04
 N1_1-O1_1 \\sim N1_1-O2_1 \\sim N1_1-O3_1
 N1_2-O1_2 \\sim N1_2-O2_2 \\sim N1_2-O3_2
 with sigma of 0.02
 H35b-Cl4 \\sim H35d-Cl4A
 with sigma of 0.04
 C35-Cl4 \\sim C35A-Cl4A
 with sigma of 0.02
 Cl3-Cl4 \\sim Cl3A-Cl4A
 with sigma of 0.04
 C35-H35b \\sim C35A-H35d
 with sigma of 0.02
 H35b-Cl3 \\sim H35d-Cl3A
 with sigma of 0.04
 C35-Cl3 \\sim C35A-Cl3A
 with sigma of 0.02
 H35a-Cl3 \\sim H35c-Cl3A
 with sigma of 0.04
 H35a-Cl4 \\sim H35c-Cl4A
 with sigma of 0.04
 C35-H35a \\sim C35A-H35c
 with sigma of 0.02
 H35a-H35b \\sim H35c-H35d
 with sigma of 0.04
3. Restrained planarity
 N1_1, O1_1, O2_1, O3_1
 N1_2, O1_2, O2_2, O3_2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
5. Rigid body (RIGU) restrains
 N1_1, O1_1, O2_1, O3_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_2, O1_2, O2_2, O3_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C35A)=Sof(H35c)=Sof(H35d)=Sof(Cl3A)=Sof(Cl4A)=1-FVAR(1)
 Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(Cl3)=Sof(Cl4)=FVAR(1)
 Fixed Sof: O1B(0.8) H1Ba(0.8) H1Bb(0.8) O6(0.2) H6a(0.2) H6b(0.2) N1(0.8)
 O1(0.8) O2(0.8) O3(0.8) N1(0.2) O1(0.2) O2(0.2) O3(0.2)
7.a Free rotating group:
 O1B(H1Ba,H1Bb), O6(H6a,H6b)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C9(H9a,H9b), C10(H10a,H10b), C34(H34a,H34b), C35(H35a,H35b)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'