{μ-2-[4-(Benzothiazol-2-yl)benzyl]-2-azapropane-1,3-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'}bis[tricarbonyliron(I)]
Gao, Shang; Duan, Qian; Jiang, Da-yong; Acta Crystallographica Section E 68 (2012) m315–; doi:10.1107/S1600536812006861

data_2233937
_publ_section_title
;
 {\m-2-[4-(Benzothiazol-2-yl)benzyl]-2-azapropane-1,3-dithiolato-1:2\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'}bis[tricarbonyliron(I)]
;
_journal_coeditor_code           LR2050
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m315
_journal_paper_doi               10.1107/S1600536812006861
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe2 (C16 H14 N2 S3) (C O)6]'
_chemical_formula_moiety         'C22 H14 Fe2 N2 O6 S3'
_chemical_formula_sum            'C22 H14 Fe2 N2 O6 S3'
_chemical_formula_weight         610.23
_chemical_name_systematic
;
{\m-2-[4-(Benzothiazol-2-yl)benzyl]-2-azapropane-1,3-dithiolato-
1:2\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'}bis[tricarbonyliron(I)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.651(3)
_cell_length_b                   14.208(7)
_cell_length_c                   25.854(12)
_cell_measurement_reflns_used    8061
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.76
_cell_volume                     2443(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11654
_diffrn_reflns_theta_full        24.47
_diffrn_reflns_theta_max         24.47
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.3324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                3434
_reflns_number_total             3991
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2050.cif
_cod_data_source_block           I
_cod_original_cell_volume        2443.2(19)
_cod_database_code               2233937
_cod_database_fobs_code          2233937