Bridgehead isomer effects in bis(phosphido)-bridged diiron hexacarbonyl proton reduction electrocatalysts.
Rahaman, Ahibur; Gimbert-Suriñach, Carolina; Ficks, Arne; Ball, Graham E.; Bhadbhade, Mohan; Haukka, Matti; Higham, Lee; Nordlander, Ebbe; Colbran, Stephen B.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3207–3222; doi:10.1039/c6dt01494a

data_7042182
_publ_section_title
;
 Bridgehead isomer effects in bis(phosphido)-bridged diiron hexacarbonyl
 proton reduction electrocatalysts.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3207
_journal_page_last               3222
_journal_paper_doi               10.1039/c6dt01494a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C18 H12 Fe2 O6 P2'
_chemical_formula_sum            'C18 H12 Fe2 O6 P2'
_chemical_formula_weight         497.92
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
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2016-04-13 deposited with the CCDC.
2017-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                96.863(3)
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_cell_formula_units_Z            2
_cell_length_a                   8.9932(4)
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_cell_length_c                   12.2463(5)
_cell_measurement_reflns_used    10235
_cell_measurement_temperature    170(2)
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_cell_volume                     996.23(8)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2012)'
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_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_number            15414
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.249
_diffrn_reflns_theta_min         2.225
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_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.656
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CrysAlisPro, Agilent Technologies,
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Numerical absorption correction based on gaussian integration over
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     261
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0292P)^2^+0.2442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4493
_reflns_number_total             4923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01494a2.cif
_cod_data_source_block           ar95a
_cod_depositor_comments
'Adding full bibliography for 7042178--7042182.cif.'
_cod_database_code               7042182
_shelx_estimated_absorpt_t_min   0.576
_shelx_estimated_absorpt_t_max   0.708
_shelxl_version_number           2013-4
_shelx_res_checksum              50806