Design and Characterization of Phosphine Iron Hydrides: Toward Hydrogen-Producing Catalysts.
Weber, Katharina; Weyhermüller, Thomas; Bill, Eckhard; Erdem, Özlen F; Lubitz, Wolfgang; Inorganic chemistry 54 (2015) 6928–6937; doi:10.1021/acs.inorgchem.5b00911

data_4343512
_publ_section_title
;
 Design and Characterization of Phosphine Iron Hydrides: Toward
 Hydrogen-Producing Catalysts.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6928
_journal_page_last               6937
_journal_paper_doi               10.1021/acs.inorgchem.5b00911
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        hexane
_chemical_formula_moiety         'C38 H44 Fe N2 P2'
_chemical_formula_sum            'C38 H44 Fe N2 P2'
_chemical_formula_weight         646.54
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_block_code                LBZ-WK-548-01
_audit_creation_date             2013-11-19
_audit_creation_method           SHELXL-2013
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_cell_angle_gamma                90
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_cell_length_c                   22.908(3)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.3461
_cell_volume                     6423.4(16)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
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_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
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_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            181487
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.053
_diffrn_reflns_theta_min         1.778
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.93385
_exptl_absorpt_correction_T_min  0.87031
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         10277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+4.7128P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8375
_reflns_number_total             10277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00911_si_004.cif
_cod_data_source_block           8562
_cod_depositor_comments
;Adding full bibliography for 4343511--4343513.cif.

 Adding full bibliography for 4343511--4343513.cif.
;
_cod_database_code               4343512
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.921
_shelxl_version_number           2013-2
_shelx_res_checksum              50111
_shelx_hkl_checksum              45394