Proton reduction by phosphinidene-capped triiron clusters
Rahaman, Ahibur; Lisensky, George C.; Haukka, Matti; Tocher, Derek A.; Richmond, Michael G.; Colbran, Stephen B.; Nordlander, Ebbe; Journal of Organometallic Chemistry 943 (2021) 121816–; doi:10.1016/j.jorganchem.2021.121816

data_4038977
_publ_section_title
;
 Proton reduction by phosphinidene-capped triiron clusters
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              121816
_journal_paper_doi               10.1016/j.jorganchem.2021.121816
_journal_volume                  943
_journal_year                    2021
_chemical_formula_moiety         'C45 H32 Fe3 O7 P4'
_chemical_formula_sum            'C45 H32 Fe3 O7 P4'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2012)'
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_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      170(2)
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_diffrn_measurement_method       '\f scans and \w scans with \k offset'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0494
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
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_diffrn_reflns_number            62504
_diffrn_reflns_point_group_measured_fraction_full 0.999
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.499
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_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         20676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0450P)^2^+0.9459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13805
_reflns_number_total             20676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ar98a.cif
_cod_data_source_block           ar98a
_cod_original_cell_volume        4192.88(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4038977
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.865
_shelxl_version_number           2013-4
_shelx_res_checksum              32540
_shelx_hkl_checksum              94259