Conformational Mobility and Pendent Base Effects on Electrochemistry of Synthetic Analogues of the [FeFe]-Hydrogenase Active Site
Crouthers, Danielle J.; Denny, Jason A.; Bethel, Ryan D.; Munoz, David G.; Darensbourg, Marcetta Y.; Organometallics 33 (2014) 4747–; doi:10.1021/om500023j

data_4083203
_publ_section_title
;
 Conformational Mobility and Pendent Base Effects on Electrochemistry
 of Synthetic Analogues of the [FeFe]-Hydrogenase Active Site
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4747
_journal_paper_doi               10.1021/om500023j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C12 H13 Fe2 N O6 S2'
_chemical_formula_sum            'C12 H13 Fe2 N O6 S2'
_chemical_formula_weight         443.05
_space_group_IT_number           2
_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
;
2013-05-09 # Formatted by publCIF
;
_cell_angle_alpha                116.125(3)
_cell_angle_beta                 98.235(5)
_cell_angle_gamma                96.540(5)
_cell_formula_units_Z            2
_cell_length_a                   7.418(3)
_cell_length_b                   11.3619(16)
_cell_length_c                   11.7402(16)
_cell_measurement_reflns_used    4920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.83
_cell_volume                     861.6(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10126
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.8288
_exptl_absorpt_correction_T_min  0.8288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.1517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3503
_reflns_number_total             3971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500023j_si_002.cif
_cod_data_source_block           c:\ntbuco
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083203