Design, physico-chemical characterization and <i>in vitro</i> biological activity of organogold(III) glycoconjugates.
Pettenuzzo, Andrea; Vezzù, Keti; Di Paolo, Maria Luisa; Fotopoulou, Eirini; Marchiò, Luciano; Via, Lisa Dalla; Ronconi, Luca; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8963–8979; doi:10.1039/d1dt01100f

data_7707444
_publ_section_title
;
 Design, physico-chemical characterization and <i>in vitro</i> biological
 activity of organogold(III) glycoconjugates.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8963
_journal_page_last               8979
_journal_paper_doi               10.1039/d1dt01100f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C19 H21 Au N3 O S2, F6 P, C2 H3 N'
_chemical_formula_sum            'C21 H24 Au F6 N4 O P S2'
_chemical_formula_weight         754.50
_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     dual
_audit_creation_date             2020-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-11 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.798(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5049(8)
_cell_length_b                   8.7207(4)
_cell_length_c                   20.5123(11)
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.417
_cell_measurement_theta_min      2.568
_cell_volume                     2575.2(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'theta and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61380
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.971
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    6.003
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1197 before and 0.0738 after correction. The Ratio of minimum to maximum transmission is 0.4811. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00176(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+7.4381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4716
_reflns_number_total             4868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01100f2.cif
_cod_data_source_block           ap307acnronc_0m
_cod_depositor_comments
'Adding full bibliography for 7707442--7707444.cif.'
_cod_database_code               7707444
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F6A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=1-FVAR(1)
 Sof(F5)=Sof(F6)=Sof(F4)=Sof(F3)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C41(H41)
3.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C51(H51A,H51B), C31(H31A,H31B), C21(H21C,H21D), C72(H72A,H72B)
3.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C102(H102), C92(H92), C22(H22), C52(H52), C42(H42), C122(H122),
 C112(H112)
3.d X=CH2 refined with riding coordinates:
 N21(H21A,H21B)
3.e Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_special_instructions 'No special instructions were received'