A Functional Model of [Fe]-Hydrogenase.
Xu, Tao; Yin, Chih-Juo Madeline; Wodrich, Matthew D.; Mazza, Simona; Schultz, Katherine M.; Scopelliti, Rosario; Hu, Xile; Journal of the American Chemical Society 138 (2016) 3270–3273; doi:10.1021/jacs.5b12095

data_4129946
_publ_section_title
;
 A Functional Model of [Fe]-Hydrogenase.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3270
_journal_page_last               3273
_journal_paper_doi               10.1021/jacs.5b12095
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C13 H27 Fe I2 N O2 P2'
_chemical_formula_sum            'C13 H27 Fe I2 N O2 P2'
_chemical_formula_weight         600.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-20 # Formatted by publCIF

;
_cell_angle_alpha                70.791(9)
_cell_angle_beta                 77.122(10)
_cell_angle_gamma                86.609(8)
_cell_formula_units_Z            2
_cell_length_a                   8.3832(9)
_cell_length_b                   9.5280(7)
_cell_length_c                   14.1771(19)
_cell_measurement_reflns_used    247
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     1042.3(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12095
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.575
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+8.7177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                4115
_reflns_number_total             4726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b12095_si_003.cif
_cod_data_source_block           xt2892-a
_cod_original_cell_volume        1042.33(19)
_cod_database_code               4129946
_publcif_datablock.id            {939f3910-093b-4de9-851d-84393b526db3}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n