From an Fe<sub>2</sub>P<sub>3</sub> complex to FeP nanoparticles as efficient electrocatalysts for water-splitting.
Yao, Shenglai; Forstner, Viktoria; Menezes, Prashanth W.; Panda, Chakadola; Mebs, Stefan; Zolnhofer, Eva M.; Miehlich, Matthias E.; Szilvási, Tibor; Ashok Kumar, Nanjundan; Haumann, Michael; Meyer, Karsten; Grützmacher, Hansjörg; Driess, Matthias; Chemical science 9 (2018) 8590–8597; doi:10.1039/c8sc03407a

data_1549960
_publ_section_title
;
 From an Fe<sub>2</sub>P<sub>3</sub> complex to FeP nanoparticles as
 efficient electrocatalysts for water-splitting.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              8590
_journal_page_last               8597
_journal_paper_doi               10.1039/c8sc03407a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C54 H74 Fe2 N4 P3'
_chemical_formula_weight         983.78
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_audit_update_record
;
2018-08-28 deposited with the CCDC.
2018-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.864(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1222(7)
_cell_length_b                   15.3352(5)
_cell_length_c                   15.7519(5)
_cell_measurement_reflns_used    7685
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5820
_cell_measurement_theta_min      3.4550
_cell_volume                     5337.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16368
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    5.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0554
_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^)+(0.1076P)^2^+0.8912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                4368
_reflns_number_total             4826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc03407a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1549960--1549961.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1549960