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_7043394
_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 H60 Fe N2 O2'
_chemical_formula_sum            'C50 H60 Fe N2 O2'
_chemical_formula_weight         776.85
_chemical_name_common            pFlipH4
_chemical_name_systematic
1,1'-bis-(4-((2-hydroxy-3,5-di-tert-butylphenyl)amino)-phenyl)ferrocene
_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                76.952(2)
_cell_angle_beta                 82.976(3)
_cell_angle_gamma                82.099(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6212(5)
_cell_length_b                   12.5576(7)
_cell_length_c                   17.8478(10)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.35
_cell_volume                     2071.4(2)
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50367
_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         27.178
_diffrn_reflns_theta_min         1.675
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc. 
Madison, WI USA.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             832
_exptl_crystal_recrystallization_method
'Crystals were grown by vapor diffusion of pentane into abenzene solution of the compound.'
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.116
_exptl_transmission_factor_max   0.9918
_exptl_transmission_factor_min   0.9333
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         9191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0619P)^2^+0.5822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7448
_reflns_number_total             9191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01945a2.cif
_cod_data_source_block           pfliph4
_cod_database_code               7043394
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2013-4
_shelx_res_checksum              29101