A chelating bis(aminophenol) ligand bridged by a 1,1'-ferrocene-bis(para-phenylene) linker
Swanson, Daniel D.; Conner, Kyle M.; Brown, Seth N.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01945A

data_7043393
_publ_section_title
;
 A chelating bis(aminophenol) ligand bridged by a
 1,1'-ferrocene-bis(para-phenylene) linker
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01945A
_journal_year                    2017
_chemical_formula_moiety         'C50 H56 Fe N2 O2 Pd'
_chemical_formula_sum            'C50 H56 Fe N2 O2 Pd'
_chemical_formula_weight         879.21
_chemical_name_common            (pFlip)Pd
_chemical_name_systematic
(1,1'-bis-(4-(3,5-di-tert-butyl-1,2-iminosemiquinonato)phenyl)-ferrocene)palladium(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-05-28 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.020(4)
_cell_angle_beta                 92.083(4)
_cell_angle_gamma                96.151(4)
_cell_formula_units_Z            2
_cell_length_a                   10.725(2)
_cell_length_b                   12.172(3)
_cell_length_c                   16.726(4)
_cell_measurement_reflns_used    5072
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.22
_cell_volume                     2151.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41700
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.169
_diffrn_reflns_theta_min         1.696
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8592
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_recrystallization_method
'Crystals were grown by vapor diffusion of acetonitrile into abenzene solution of the compound.'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.8592
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0391P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6810
_reflns_number_total             9543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01945a2.cif
_cod_data_source_block           pflippd
_cod_original_cell_volume        2152.0(8)
_cod_database_code               7043393
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
_shelx_res_checksum              37598