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_7127721
_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            'C21 H13 Au N P S2'
_chemical_formula_weight         571.38
_chemical_name_common            '3 in manuscript'
_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
_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                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   18.7996(4)
_cell_length_c                   16.5300(4)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.61
_cell_volume                     3763.20(15)
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49491
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.186
_diffrn_reflns_theta_min         2.000
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    8.130
_exptl_absorpt_correction_T_max  0.8131
_exptl_absorpt_correction_T_min  0.6807
_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            yellow
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       brick
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_exptl_crystal_size_max          0.096
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_exptl_crystal_size_min          0.032
_refine_diff_density_max         2.668
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8362
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_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0432P)^2^+11.8718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0992
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_reflns_number_gt                5986
_reflns_number_total             8362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05761d2.cif
_cod_data_source_block           regu2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127721
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_shelx_estimated_absorpt_t_min   0.509
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              14252