Gold(i) complexes based on six-membered phosphorus heterocycles as bio-active molecules against brain cancer.
Roesch, Saskia; Fermi, Valentina; Rominger, Frank; Herold-Mende, Christel; Romero-Nieto, Carlos; Chemical communications (Cambridge, England) 56 (2020) 14593–14596; doi:10.1039/d0cc05761d

data_7127720
_publ_section_title
;
 Gold(i) complexes based on six-membered phosphorus heterocycles as
 bio-active molecules against brain cancer.
;
_journal_issue                   93
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14593
_journal_page_last               14596
_journal_paper_doi               10.1039/d0cc05761d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C23 H18 Au O P S3'
_chemical_formula_weight         634.49
_chemical_name_common            '2 in manuscript'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-05 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                83.652(4)
_cell_angle_beta                 86.895(4)
_cell_angle_gamma                62.035(3)
_cell_formula_units_Z            8
_cell_length_a                   12.027(3)
_cell_length_b                   12.230(3)
_cell_length_c                   33.790(9)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.35
_cell_volume                     4362.9(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.581
_diffrn_measured_fraction_theta_max 0.466
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_Laue_measured_fraction_full 0.581
_diffrn_reflns_Laue_measured_fraction_max 0.466
_diffrn_reflns_number            22859
_diffrn_reflns_point_group_measured_fraction_full 0.581
_diffrn_reflns_point_group_measured_fraction_max 0.466
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.425
_diffrn_reflns_theta_min         0.606
_exptl_absorpt_coefficient_mu    7.117
_exptl_absorpt_correction_T_max  0.647426
_exptl_absorpt_correction_T_min  0.482349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       brick
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         11261
_refine_ls_number_restraints     2091
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0794
_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^)+(0.0447P)^2^+153.1716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6452
_reflns_number_total             11261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05761d2.cif
_cod_data_source_block           crn31
_cod_original_cell_volume        4363(2)
_cod_database_code               7127720
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.388
_shelx_estimated_absorpt_t_max   0.617
_shelx_res_checksum              81410