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_7703755
_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         'C29 H34 Cl2 Fe N3 P Pd'
_chemical_formula_sum            'C29 H34 Cl2 Fe N3 P Pd'
_chemical_formula_weight         688.71
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-22 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.462(2)
_cell_angle_gamma                90
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_cell_length_b                   13.0451(4)
_cell_length_c                   16.9643(7)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.62
_cell_measurement_theta_min      2.21
_cell_volume                     2893.22(19)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
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_computing_publication_material  'PLATON (Spek, 2016)'
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_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0459
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66149
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_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.205
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.19
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_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0215P)^2^+3.3786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5709
_reflns_number_total             6626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00812e3.cif
_cod_data_source_block           mo_ob159b
_cod_depositor_comments
'Adding full bibliography for 7703751--7703757.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703755
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              95671