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_7703752
_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 Cl Fe N3 P Pd, F6 Sb'
_chemical_formula_sum            'C35 H42 Cl F6 Fe N3 P Pd Sb'
_chemical_formula_weight         969.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                 103.169(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5019(6)
_cell_length_b                   10.3649(6)
_cell_length_c                   17.1490(9)
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.31
_cell_volume                     1817.60(18)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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 0.995
_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  0.0145
_diffrn_reflns_av_unetI/netI     0.0146
_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       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.992
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.122(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8246
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0126
_refine_ls_R_factor_gt           0.0124
_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^)+(0.0150P)^2^+0.6061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0312
_refine_ls_wR_factor_ref         0.0317
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8207
_reflns_number_total             8246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00812e3.cif
_cod_data_source_block           ob215
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_radiation_source' was replaced with
'_diffrn_radiation_source'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 7703751--7703757.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7703752
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.787
_shelx_res_checksum              36733