Unexpected differences in the reactivity between the phosphorus and arsenic derivatives [(Cp<sup>BIG</sup>Fe)<sub>2</sub>(μ,η<sup>4:4</sup>-E<sub>4</sub>)] (E = P and As).
Heinl, S.; Timoshkin, A. Y.; Müller, J; Scheer, M.; Chemical communications (Cambridge, England) 54 (2018) 2244–2247; doi:10.1039/c7cc09730a

data_7121210
_publ_section_title
;
 Unexpected differences in the reactivity between the phosphorus and
 arsenic derivatives
 [(Cp<sup>BIG</sup>Fe)<sub>2</sub>(\m,\h<sup>4:4</sup>-E<sub>4</sub>)] (E
 = P and As).
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2244
_journal_page_last               2247
_journal_paper_doi               10.1039/c7cc09730a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C165 H195 As6 Fe3, (C H3 C N)0.50'
_chemical_formula_sum            'C166 H196.5 As6 Fe3 N0.5'
_chemical_formula_weight         2815.80
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.9194(14)
_cell_angle_beta                 106.1842(14)
_cell_angle_gamma                114.402(2)
_cell_formula_units_Z            2
_cell_length_a                   17.9595(4)
_cell_length_b                   20.6577(5)
_cell_length_c                   23.1771(3)
_cell_measurement_reflns_used    22809
_cell_measurement_temperature    122.9(5)
_cell_measurement_theta_max      66.2090
_cell_measurement_theta_min      4.1660
_cell_volume                     7152.4(3)
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63365
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        66.653
_diffrn_reflns_theta_max         66.653
_diffrn_reflns_theta_min         2.922
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.328
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       plate
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1741
_refine_ls_number_reflns         24528
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0606
_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^)+(0.1323P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17758
_reflns_number_total             24535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09730a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7121207--7121210.cif.'
_cod_original_formula_sum        'C166 H196.50 As6 Fe3 N0.50'
_cod_database_code               7121210
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.277
_shelx_estimated_absorpt_t_max   0.775
_oxdiff_exptl_absorpt_empirical_full_min 0.753
_oxdiff_exptl_absorpt_empirical_full_max 1.404
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              18589