A Soft Molecular 2Fe 2As Precursor Approach to Nanostructured FeAs For Efficient Electrocatalytic Water Oxidation
Beltrán-Suito, Rodrigo; Menezes, Prashanth W.; Dau, Holger; Zebger, Ingo; Laun, Konstantin; Zaharieva, Ivelina; Driess, Matthias; mebs, stephan; Hausmann, Jan Niklas; Forstner, Viktoria; Schmidt, Johannes; Chemical Science  (2020) –; doi:10.1039/D0SC04384B

data_1559297
_publ_section_title
;
 A Soft Molecular 2Fe 2As Precursor Approach to Nanostructured FeAs For
 Efficient Electrocatalytic Water Oxidation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04384B
_journal_year                    2020
_chemical_formula_sum            'C84 H122 As2 Fe2 N4'
_chemical_formula_weight         1449.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4664(2)
_cell_length_b                   14.7987(2)
_cell_length_c                   19.6270(3)
_cell_measurement_reflns_used    11056
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5430
_cell_measurement_theta_min      3.7090
_cell_volume                     3910.41(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26275
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.496
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         3.741
_exptl_absorpt_coefficient_mu    4.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.7141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5978
_reflns_number_total             7050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04384b2.cif
_cod_data_source_block           KRIA
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559297
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.447
_shelx_estimated_absorpt_t_max   0.773
_shelx_res_checksum              76809