[μ-2-(9-Anthrylmethyl)-2-azapropane-1,3-dithiolato-κ^4^<i>S</i>:<i>S</i>']bis[tricarbonyliron(I)]
Shang Gao; Xiao-Jun Peng; Acta Crystallographica Section E 63 (2007) m1997–m1997; doi:10.1107/S1600536807025469

data_2214269
_publ_section_title
'[\m-2-(9-Anthrylmethyl)-2-azapropane-1,3-dithiolato-\k^4^<i>S</i>:<i>S</i>']bis[tricarbonyliron(I)]'
_journal_coeditor_code           HY2063
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1997
_journal_page_last               m1997
_journal_paper_doi               10.1107/S1600536807025469
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe2 (C17 H15 N S2) (C O)6]'
_chemical_formula_moiety         'C23 H15 Fe2 N O6 S2'
_chemical_formula_sum            'C23 H15 Fe2 N O6 S2'
_chemical_formula_weight         577.18
_chemical_name_systematic
;
[\m-2-(9-Anthrylmethyl)-2-azapropane-1,3-dithiolato-
\k^4^S:S']bis[tricarbonyliron(I)]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.234(6)
_cell_length_b                   11.945(4)
_cell_length_c                   25.840(9)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      2.31
_cell_volume                     4702(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26672
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.7750
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT-Plus; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.280
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+1.1601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                3449
_reflns_number_total             5291
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2063.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_original_sg_symbol_Hall     '-P 2n2ab'
_cod_database_code               2214269
_cod_database_fobs_code          2214269