Iron Complexes Bearing Diphosphine Ligands with Positioned Pendant Amines as Electrocatalysts for the Oxidation of H2
Liu, Tianbiao; Liao, Qian; O’Hagan, Molly; Hulley, Elliott B.; DuBois, Daniel L.; Bullock, R. Morris; Organometallics 34 (2015) 2747–; doi:10.1021/om501289f

data_4085910
_publ_contact_author
; 
Tianbiao Leo Liu 
Pacific Northwest National Laboratory 
Richland, WA, 99354 
USA 
;
_publ_section_title
;
 Iron Complexes Bearing Diphosphine Ligands with Positioned Pendant Amines
 as Electrocatalysts for the Oxidation of H2
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2747
_journal_paper_doi               10.1021/om501289f
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C26 H31 Cl0.67 F3 Fe0.67 N2 P1.33'
_chemical_formula_weight         530.69
_chemical_name_common            tBuFPyCpFeCl
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_gamma                108.687(2)
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_cell_length_a                   14.6246(7)
_cell_length_b                   15.0454(7)
_cell_length_c                   18.9262(9)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.24
_cell_volume                     3790.6(3)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            76424
_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_correction_T_min  0.8630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.922
_refine_diff_density_min         -0.753
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         23168
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                18947
_reflns_number_total             23168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501289f_si_002.cif
_cod_data_source_block           fpy1cpfecl_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4085908--4085911.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085910