Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'}bis[tricarbonyliron(I)](<i>Fe</i>—<i>Fe</i>)
Gao, Shang; Jiang, Da-yong; Liang, Qing-cheng; Duan, Qian; Acta Crystallographica Section E 68 (2012) m330–; doi:10.1107/S1600536812007581

data_2234024
_publ_section_title
;
 Bis{\m-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'}bis[tricarbonyliron(I)](<i>Fe</i>---<i>Fe</i>)
;
_journal_coeditor_code           VM2158
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m330
_journal_paper_doi               10.1107/S1600536812007581
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe2 (C14 H10 N1 S2)2 (C O)6]'
_chemical_formula_moiety         'C34 H20 Fe2 N2 O6 S4'
_chemical_formula_sum            'C34 H20 Fe2 N2 O6 S4'
_chemical_formula_weight         792.46
_chemical_name_systematic
;
Bis{\m-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-
\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'}
bis[tricarbonyliron(I)](<i>Fe</i>---<i>Fe</i>)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8288(14)
_cell_length_b                   16.8812(17)
_cell_length_c                   31.089(3)
_cell_measurement_reflns_used    4686
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.39
_cell_volume                     6732.8(12)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            36569
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.8871
_exptl_absorpt_correction_T_min  0.7026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                4253
_reflns_number_total             6606
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2158.cif
_cod_data_source_block           I
_cod_database_code               2234024
_cod_database_fobs_code          2234024