Two Novel Bridgehead-C-Substituted Diiron Propanedithiolate Complexes as Active Site Models for Fe-Only Hydrogenases
Song, Li-Cheng; Cheng, Jia; Yan, Jing; Wang, Hu-Ting; Liu, Xu-Feng; Hu, Qing-Mei; Organometallics 25 (2006) 1544–; doi:10.1021/om060004y

data_4075042
_publ_section_title
;
 Two Novel Bridgehead-C-Substituted Diiron Propanedithiolate Complexes as
 Active Site Models for Fe-Only Hydrogenases
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1544
_journal_paper_doi               10.1021/om060004y
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C62.5 H46.5 Cl0.5 Fe6 O18 P3 S3'
_chemical_formula_weight         1627.41
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                75.751(5)
_cell_angle_beta                 67.156(5)
_cell_angle_gamma                66.433(6)
_cell_formula_units_Z            2
_cell_length_a                   15.037(4)
_cell_length_b                   15.770(5)
_cell_length_c                   18.792(5)
_cell_measurement_reflns_used    852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.37
_cell_volume                     3742.3(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.1710
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19530
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1646
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         13107
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_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                5783
_reflns_number_total             13107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060004ysi20060104_043415.cif
_cod_data_source_block           040601b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3742.2(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62.50 H46.50 Cl0.50 Fe6 O18 P3 S3'
_cod_database_code               4075042