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_7706226
_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 H31 Cl Fe I N O P2 Pd, F6 P1'
_chemical_formula_sum            'C43 H31 Cl F6 Fe I N O P3 Pd'
_chemical_formula_weight         1109.20
_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                 110.7210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1289(2)
_cell_length_b                   36.9940(7)
_cell_length_c                   9.7312(2)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.186
_cell_measurement_theta_min      3.897
_cell_volume                     4083.92(14)
_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(3)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30208
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.347
_diffrn_reflns_theta_min         4.781
_exptl_absorpt_coefficient_mu    14.607
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5)was used for absorption correction.'
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7446
_refine_ls_number_restraints     281
_refine_ls_restrained_S_all      1.843
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0285P)^2^+5.9784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6800
_reflns_number_total             7446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03963b2.cif
_cod_data_source_block           pd_dppf_8hq_cli
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_ambient_temperature' value '298(29' was changed to
'298(3)' -- precision was estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706224--7706226.cif.
;
_cod_original_cell_volume        4083.92(13)
_cod_database_code               7706226
_shelx_estimated_absorpt_t_max   0.517
_shelx_estimated_absorpt_t_min   0.184
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P3-F1 \\sim P3-F2 \\sim P3-F4 \\sim P3-F5 \\sim P3-F6
 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F6-F2 \\sim F6-F3 \\sim F6-F4
\\sim F6-F5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P3 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
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(P3) = Uanis(P3A)
4. Rigid body (RIGU) restrains
 P3, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 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
5. Same fragment restrains
{P3, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.005, 1-3: 0.04
as
{P3A, F1A, F2A, F3A, F4A, F5A, F6A}
6. Others
 Sof(P3A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P3)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C0B(H0B), C00G(H00G), C00J(H00J), C00M(H00M),
 C00P(H00P), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C017(H017), C018(H018), C019(H019), C01A(H01A), C01C(H01C),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01K(H01K)
;
_shelx_res_checksum              17805
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'