A pendant proton shuttle on [Fe4N(CO)12]−alters product selectivity in formate vs. H2production via the hydride [H‒Fe4N(CO)12]−
Loewen, Natalia D.; Thompson, Emily J.; Kagan, Michael; Banales, Carolina L.; Myers, Thomas W.; Fettinger, James C.; Berben, Louise A.; Chem. Sci. 7 (2016) 2728–; doi:10.1039/C5SC03169A

data_1541905
_publ_section_title
;
 A pendant proton shuttle on [Fe4N(CO)12]&#x2212;alters product
 selectivity in formate vs. H2production via the hydride
 [H--Fe4N(CO)12]&#x2212;
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2728
_journal_paper_doi               10.1039/C5SC03169A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C59 H60 Al F6 N3 O2'
_chemical_formula_sum            'C59 H60 Al F6 N3 O2'
_chemical_formula_weight         984.08
_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-2014/7
_audit_update_record
;
2015-08-06 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                73.0848(12)
_cell_angle_beta                 88.2081(14)
_cell_angle_gamma                86.3652(14)
_cell_formula_units_Z            2
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_cell_length_c                   17.0819(4)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      69.12
_cell_measurement_theta_min      4.58
_cell_volume                     2578.20(12)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.955
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15576
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.127
_diffrn_reflns_theta_min         4.581
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.5678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.309
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         15576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0736P)^2^+0.7093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14420
_reflns_number_total             15576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc03169a2.cif
_cod_data_source_block           TS14TW51
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1541905--1541906.cif.
;
_cod_database_code               1541905
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              6500