New Pd-Fe ferrocenyl antiparasitic compounds with bioactive 8-hydroxyquinoline ligands: a comparative study with their Pt-Fe analogues.
Rivas, Feriannys; Medeiros, Andrea; Quiroga, Cristina; Benítez, Diego; Comini, Marcelo; Rodríguez-Arce, Esteban; Machado, Ignacio; Cerecetto, Hugo; Gambino, Dinorah; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1651–1665; doi:10.1039/d0dt03963b

data_7706224
_publ_section_title
;
 New Pd-Fe ferrocenyl antiparasitic compounds with bioactive
 8-hydroxyquinoline ligands: a comparative study with their Pt-Fe
 analogues.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1651
_journal_page_last               1665
_journal_paper_doi               10.1039/d0dt03963b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C43 H34 Fe N O P2 Pd, 1(F6 P)'
_chemical_formula_sum            'C43 H34 F6 Fe N O P3 Pd'
_chemical_formula_weight         949.87
_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_date             2020-12-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2020-12-21 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6523(4)
_cell_length_b                   27.2163(9)
_cell_length_c                   16.1957(6)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      56.578
_cell_measurement_theta_min      5.934
_cell_volume                     4604.4(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 2 v2014.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71524
_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         25.407
_diffrn_reflns_theta_min         2.902
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.185
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00131(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8442
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0261P)^2^+9.4793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7530
_reflns_number_total             8442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03963b2.cif
_cod_data_source_block           pd_dppf_8hq
_cod_depositor_comments
'Adding full bibliography for 7706224--7706226.cif.'
_cod_database_code               7706224
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.733
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
P3 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
P3A \\sim F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.005 and sigma
for terminal atoms of 0.01
Uanis(P3) = Uanis(P3A)
3. Rigid body (RIGU) restrains
 P3, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 P3A, F1A, F2A, F3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Same fragment restrains
{P3, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.01, 1-3: 0.04
{P3, F2, F3, F4, F5, F6, F1} sigma for 1-2: 0.01, 1-3: 0.04
{P3, F3, F4, F5, F6, F1, F2} sigma for 1-2: 0.01, 1-3: 0.04
as
{P3A, F1A, F2A, F3A, F4A, F5A, F6A}
5. Others
 Sof(P3A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P3)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F1)=Sof(F2)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 CA(HA), CB(HB), CD(HD), CC(HC), C0A(H0A), C0B(H0B), C0C(H0C), C0D(H0D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C1B(H1B), C2B(H2B), C1C(H1C),
 C2C(H2C), C1D(H1D), C2D(H2D), C1E(H1E), C2E(H2E), C1F(H1F), C2F(H2F), C1H(H1H),
  C2H(H2H), C1I(H1I), C2I(H2I), C1J(H1J), C2J(H2J), C1K(H1K), C2K(H2K),
 C1L(H1L), C2L(H2L)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 132,3 electrons were
found in a volume of 521.6\%A^3^ in 1 void per unit cell.
;
_shelx_res_checksum              10503
_shelx_fab_checksum              72495
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'