Bioactive and luminescent indole and isatin based gold(i) derivatives.
Fernández-Moreira, Vanesa; Val-Campillo, Cynthia; Ospino, Isaura; Herrera, Raquel P.; Marzo, Isabel; Laguna, Antonio; Gimeno, M Concepción; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3098–3108; doi:10.1039/c8dt00298c

data_7048952
_publ_section_title
;
 Bioactive and luminescent indole and isatin based gold(i) derivatives.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3098
_journal_page_last               3108
_journal_paper_doi               10.1039/c8dt00298c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C43 H34 Au2 N2 O4 P2, 0.5(H2 O), 5[H2O]'
_chemical_formula_sum            'C43 H45 Au2 N2 O9.5 P2'
_chemical_formula_weight         1197.68
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-01-31
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2019.01.14 svn.r3558 for OlexSys, GUI svn.r5585)
;
_audit_update_record
;
2019-02-06 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                73.0820(10)
_cell_angle_beta                 88.8620(10)
_cell_angle_gamma                79.8740(10)
_cell_formula_units_Z            2
_cell_length_a                   8.74220(10)
_cell_length_b                   12.6084(2)
_cell_length_c                   20.5552(3)
_cell_measurement_reflns_used    19535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1510
_cell_measurement_theta_min      4.2880
_cell_volume                     2132.70(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    SHELXS
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41128
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         4.147
_exptl_absorpt_coefficient_mu    7.004
_exptl_absorpt_correction_T_max  0.7194
_exptl_absorpt_correction_T_min  0.5110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       prism
_exptl_crystal_F_000             1162
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.382
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7908
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+10.8006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7074
_reflns_number_total             7908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00298c2.cif
_cod_data_source_block           c394
_cod_depositor_comments
'Adding full bibliography for 7048951--7048953.cif.'
_cod_original_formula_sum        'C43 H45 Au2 N2 O9.50 P2'
_cod_database_code               7048952
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.721
_shelx_estimated_absorpt_t_min   0.513
_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
 Au2-N2 \\sim Au2-N2A
 with sigma of 0.02
 C27-C47 \\sim C27A-C47A
 with sigma of 0.02
 C27-C51 \\sim C27A-C51A
 with sigma of 0.02
 C27-N2 \\sim C27A-N2A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C45-N2 \\sim C45A-N2A
 with sigma of 0.02
 C45-O3 \\sim C45A-O3A
 with sigma of 0.02
 C46-O4 \\sim C46A-O4A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 Au2-C27 \\sim Au2-C27A
 with sigma of 0.04
 Au2-C45 \\sim Au2-C45A
 with sigma of 0.04
 C27-C45 \\sim C27A-C45A
 with sigma of 0.04
 C27-C46 \\sim C27A-C46A
 with sigma of 0.04
 C27-C48 \\sim C27A-C48A
 with sigma of 0.04
 C27-C50 \\sim C27A-C50A
 with sigma of 0.04
 C45-O4 \\sim C45A-O4A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C46-N2 \\sim C46A-N2A
 with sigma of 0.04
 C46-O3 \\sim C46A-O3A
 with sigma of 0.04
 O4-C47 \\sim O4A-C47A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C47-C51 \\sim C47A-C51A
 with sigma of 0.04
 C47-N2 \\sim C47A-N2A
 with sigma of 0.04
 C48-C50 \\sim C48A-C50A
 with sigma of 0.04
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C51-N2 \\sim C51A-N2A
 with sigma of 0.04
 N2-O3 \\sim N2A-O3A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C27, C51, C49, C45, O3, C46, C50, O4, N2, C47, C48
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27A, C51A, C49A, C45A, O3A, C46A, C50A, O4A, N2A, C47A, C48A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C27A)=Sof(C45A)=Sof(C46A)=Sof(O4A)=Sof(C47A)=Sof(C48A)=Sof(H48A)=
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(N2A)=Sof(O3A)=
 1-FVAR(1)
 Sof(C27)=Sof(C45)=Sof(C46)=Sof(O4)=Sof(C47)=Sof(C48)=Sof(H48)=Sof(C49)=
 Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(N2)=Sof(O3)=FVAR(1)
 Fixed Sof: O5(0.5) H5A(0.5) H5B(0.5)
5.a Free rotating group:
 O5(H5A,H5B)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C40(H40), C41(H41), C42(H42),
 C43(H43), C48(H48), C49(H49), C50(H50), C51(H51), C48A(H48A), C49A(H49A),
 C50A(H50A), C51A(H51A)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 99 electrons were 
found in a volume of 320\%A^3 in 1 void. 
This is consistent with the presence of 
5[H2O] per formula unit 
which account for 100 electrons.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              12775
_shelx_fab_checksum              47096
_olex2_submission_special_instructions 'No special instructions were received'