A structural and functional mimic of the active site of NiFe hydrogenases.
Canaguier, Sigolène; Field, Martin; Oudart, Yohan; Pécaut, Jacques; Fontecave, Marc; Artero, Vincent; Chemical communications (Cambridge, England) 46 (2010) 5876–5878; doi:10.1039/c001675f

data_7113071
_publ_section_title
;
 A structural and functional mimic of the active site of NiFe
 hydrogenases.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5876
_journal_page_last               5878
_journal_paper_doi               10.1039/c001675f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C23 H31 B Cl2 F4 Fe Ni O S4'
_chemical_formula_weight         723.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.252(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.161(2)
_cell_length_b                   22.746(5)
_cell_length_c                   13.340(3)
_cell_measurement_temperature    223(2)
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_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18506
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.624
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_exptl_absorpt_correction_T_min  0.5628
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.593
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     475
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0406
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_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^+2.8100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                5640
_reflns_number_total             7024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001675f.txt
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2974.5(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7113071