(N-CnH2n‒1)-1,3-Azapropanedithiolate (n = 5, 6, 7)-bridged diiron complexes as mimics for the active site of [FeFe]-hydrogenases: the influence of the bridge on the diiron complex
Si, Youtao; Ma, Chengbing; Hu, Mingqiang; Chen, Hui; Chen, Changneng; Liu, Qiutian; New Journal of Chemistry 31 (2007) 1448–; doi:10.1039/b616236c

data_7054179
_publ_section_title
;
 (N-CnH2n--1)-1,3-Azapropanedithiolate (n = 5, 6, 7)-bridged diiron
 complexes as mimics for the active site of [FeFe]-hydrogenases: the
 influence of the bridge on the diiron complex
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1448
_journal_paper_doi               10.1039/b616236c
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C15 H17 Fe2 N O6 S2'
_chemical_formula_weight         483.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.439(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.604(3)
_cell_length_b                   12.035(4)
_cell_length_c                   15.428(4)
_cell_measurement_reflns_used    5098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.15
_cell_volume                     1967.1(10)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14835
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .8273
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          .62
_exptl_crystal_size_mid          .60
_exptl_crystal_size_min          .34
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0650P)^2^+0.1022P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                3729
_reflns_number_total             4478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616236c.txt
_cod_data_source_block           3
_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        1967.2(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7054179
_refine_ls_r_factor_ref          0.0410