H2 Evolution Catalyzed by FeFe-Hydrogenase Synthetic Model Covalently Attached to Graphite Surface
Ahmed, Md. Estak; Dey, Subal; Mondal, Biswajit; Dey, Abhishek; Chem. Commun.  (2017) –; doi:10.1039/C7CC04281G

data_7120341
_publ_section_title
;
 H2 Evolution Catalyzed by FeFe-Hydrogenase Synthetic Model Covalently
 Attached to Graphite Surface
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04281G
_journal_year                    2017
_chemical_formula_moiety         'C16 H9 Fe2 N O6 S2'
_chemical_formula_sum            'C16 H9 Fe2 N O6 S2'
_chemical_formula_weight         487.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-13 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.8131(3)
_cell_length_b                   13.5955(6)
_cell_length_c                   37.7352(18)
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.100
_cell_measurement_theta_min      1.079
_cell_volume                     3495.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            40123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.100
_diffrn_reflns_theta_min         1.079
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.934
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       Diamondoid
_exptl_crystal_F_000             1952
_exptl_crystal_preparation       ', '
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+2.4718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4250
_reflns_number_total             5564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04281g2.cif
_cod_data_source_block           shelx
_cod_database_code               7120341
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              25812