Synthesis and study of Fe →Pd interactions in unsymmetric Pd(ii) complexes with phosphinoferrocene guanidine ligands.
Bárta, Ondřej; Gyepes, Róbert; Císařová, Ivana; Alemayehu, Adam; Štěpnička, Petr; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4225–4229; doi:10.1039/d0dt00812e

data_7703753
_publ_section_title
;
 Synthesis and study of Fe \\rightarrow Pd interactions in unsymmetric
 Pd(ii) complexes with phosphinoferrocene guanidine ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4225
_journal_page_last               4229
_journal_paper_doi               10.1039/d0dt00812e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C35 H42 Cl2 Fe N3 P Pd'
_chemical_formula_sum            'C35 H42 Cl2 Fe N3 P Pd'
_chemical_formula_weight         768.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-02-22 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.5990(10)
_cell_angle_beta                 75.1010(10)
_cell_angle_gamma                81.174(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7326(6)
_cell_length_b                   11.9790(6)
_cell_length_c                   12.1754(6)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.56
_cell_volume                     1631.40(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.10'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2019)'
_computing_publication_material  'PLATON (Spek, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32420
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.514
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0085(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0163P)^2^+1.4362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7086
_reflns_number_total             7490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00812e3.cif
_cod_data_source_block           ob155
_cod_depositor_comments
'Adding full bibliography for 7703751--7703757.cif.'
_cod_database_code               7703753
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.582
_shelx_estimated_absorpt_t_max   0.715
_shelx_res_checksum              45880