Development of a novel highly anti-proliferative family of gold complexes: Au(i)-phosphonium-phosphines.
Rousselle, Benjamin; Bouyer, Florence; Bayardon, Jérôme; Laly, Myriam; Ghiringhelli, François; Rousselin, Yoann; Bodio, Ewen; Malacea-Kabbara, Raluca; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4880–4889; doi:10.1039/d0dt03708g

data_7706784
_publ_section_title
;
 Development of a novel highly anti-proliferative family of gold
 complexes: Au(i)-phosphonium-phosphines.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4880
_journal_page_last               4889
_journal_paper_doi               10.1039/d0dt03708g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C41 H35 Au Br Fe P2, C H2 Cl2, Br'
_chemical_formula_sum            'C42 H37 Au Br2 Cl2 Fe P2'
_chemical_formula_weight         1087.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-05
_audit_creation_method
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-10-13 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7538(15)
_cell_length_b                   17.9377(14)
_cell_length_c                   23.5541(17)
_cell_measurement_reflns_used    8936
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.85
_cell_volume                     7923.6(11)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 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      100(1)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans''
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            122695
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         3.000
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.328
_exptl_absorpt_correction_T_max  0.1220
_exptl_absorpt_correction_T_min  0.0721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.5910.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       Block
_exptl_crystal_F_000             4224
_exptl_crystal_recrystallization_method
'The material was recrystallised from diethyl ether by slow evaporation'
_exptl_crystal_size_max          0.742
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.269
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+23.1748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7686
_reflns_number_total             9105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03708g2.cif
_cod_data_source_block           compound_Ie
_cod_depositor_comments
'Adding full bibliography for 7706784--7706785.cif.'
_cod_database_code               7706784
_publcif_datablock.id            {fd6e622d-325a-4876-8f0e-4c0ab471eb58}
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.281
_shelx_estimated_absorpt_t_min   0.089
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C2(H2), C17(H17), C14(H14), C30(H30), C8(H8), C27(H27),
 C31(H31), C16(H16), C12(H12), C6(H6), C29(H29), C35(H35), C4(H4), C28(H28),
 C36(H36), C5(H5), C21(H21), C15(H15), C3(H3), C9(H9), C41(H41), C40(H40),
 C10(H10), C37(H37), C38(H38), C11(H11), C22(H22), C23(H23), C39(H39), C25(H25),
  C24(H24)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_special_instructions 'No special instructions were received'