Requirements for Functional Models of the Iron Hydrogenase Active Site: D2/H2O Exchange Activity in {(μ-SMe)(μ-pdt)[Fe(CO)2(PMe3)]2+}[BF4-]
Irene P. Georgakaki; Matthew L. Miller; Marcetta Y. Darensbourg; Inorganic Chemistry 42 (2003) 2489–2494; doi:10.1021/ic026005+

data_4327447
_publ_section_title
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 Requirements for Functional Models of the Iron Hydrogenase Active Site:
 D2/H2O Exchange Activity in {(\m-SMe)(\m-pdt)[Fe(CO)2(PMe3)]2+}[BF4-]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2489
_journal_page_last               2494
_journal_paper_doi               10.1021/ic026005+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C14 H27 B F4 Fe2 O4 P2 S3'
_chemical_formula_weight         615.99
_chemical_name_systematic
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 ? 
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_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.79(3)
_cell_length_b                   12.54(2)
_cell_length_c                   12.98(2)
_cell_measurement_temperature    110(2)
_cell_volume                     2407(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.2567
_diffrn_reflns_av_sigmaI/netI    0.3275
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14342
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.647
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             1256
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.2214
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0100P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                923
_reflns_number_total             2980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0260052Bsi20030106_092808.cif
_cod_data_source_block           igmb
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorhobic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2408(7)
_cod_database_code               4327447