Synthesis of heterobimetallic gold(i) ferrocenyl-substituted 1,2,3-triazol-5-ylidene complexes as potential anticancer agents.
Aucamp, Danielle; Kumar, Sreedhar V.; Liles, David C.; Fernandes, Manuel A.; Harmse, Leonie; Bezuidenhout, Daniela I.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16072–16081; doi:10.1039/c8dt03116a

data_7047650
_publ_section_title
;
 Synthesis of heterobimetallic gold(i) ferrocenyl-substituted
 1,2,3-triazol-5-ylidene complexes as potential anticancer agents.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16072
_journal_page_last               16081
_journal_paper_doi               10.1039/c8dt03116a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C50 H54 Au N3 P, F6 P'
_chemical_formula_sum            'C50 H54 Au F6 N3 P2'
_chemical_formula_weight         1069.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-26 deposited with the CCDC.
2018-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.251(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.2845(10)
_cell_length_b                   34.873(3)
_cell_length_c                   22.3896(17)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.96
_cell_volume                     9407.3(13)
_computing_cell_refinement       '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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            190094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_min         2.854
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.257
_exptl_absorpt_correction_T_max  0.6522
_exptl_absorpt_correction_T_min  0.3830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0844 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.5872.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       cube
_exptl_crystal_F_000             4304
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane (DCM)'
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.222
_refine_diff_density_max         2.301
_refine_diff_density_min         -4.244
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         23549
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0677
_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^)+117.4469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20475
_reflns_number_total             23549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03116a2.cif
_cod_data_source_block           17mv_db9_daom003_0aff_pl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047647--7047651.cif.
;
_cod_database_code               7047650
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 F3B, F1B, P2B, F2B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F3C, F1C, P1C, F2C, F4C, F5C, F6C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(F4C)=Sof(F5C)=Sof(F6C)=Sof(P1C)=1-FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(P2B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C15A(H15A), C18A(H18A), C27A(H27A), C30A(H30A), C15B(H15B), C18B(H18B),
 C27B(H27B), C30B(H30B)
4.b Me refined with riding coordinates:
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C19A(H19A,H19B,H19C), C20A(H20A,
 H20B,H20C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C31A(H31A,H31B,H31C),
 C32A(H32A,H32B,H32C), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C19B(H19D,
 H19E,H19F), C20B(H20D,H20E,H20F), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F),
 C31B(H31D,H31E,H31F), C32B(H32D,H32E,H32F)
4.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A),
 C13A(H13A), C23A(H23A), C24A(H24A), C25A(H25A), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A), C38A(H38A), C40A(H40A), C41A(H41A), C42A(H42A),
 C43A(H43A), C44A(H44A), C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A),
 C50A(H50A), C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7B), C8B(H8B), C11B(H11B),
 C12B(H12B), C13B(H13B), C23B(H23B), C24B(H24B), C25B(H25B), C34B(H34B),
 C35B(H35B), C36B(H36B), C37B(H37B), C38B(H38B), C40B(H40B), C41B(H41B),
 C42B(H42B), C43B(H43B), C44B(H44B), C46B(H46B), C47B(H47B), C48B(H48B),
 C49B(H49B), C50B(H50B)
;
_shelx_res_checksum              68770
_olex2_submission_special_instructions 'No special instructions were received'