Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-(ferrocenyldiphenylphosphine-1κ<i>P</i>)[μ-2-(4-methylphenyl)-2-azapropane-1,3-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>']diiron(I)(<i>Fe</i>—<i>Fe</i>)
Tang, Yan-Feng; Zhu, Jin-Li; Acta Crystallographica Section E 64 (2008) m1423–; doi:10.1107/S1600536808032698

data_2219810
_publ_section_title
Pentacarbonyl-1\k^2^<i>C</i>,2\k^3^<i>C</i>-(ferrocenyldiphenylphosphine-1\k<i>P</i>)[\m-2-(4-methylphenyl)-2-azapropane-1,3-dithiolato-1:2\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>']diiron(I)(<i>Fe</i>---<i>Fe</i>)
_journal_coeditor_code           CI2685
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1423
_journal_paper_doi               10.1107/S1600536808032698
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Fe3 (C5 H5) (C9 H11 N S2) (C17 H14 P) (C O)5]'
_chemical_formula_moiety         'C36 H30 Fe3 N O5 P S2'
_chemical_formula_sum            'C36 H30 Fe3 N O5 P S2'
_chemical_formula_weight         819.25
_chemical_name_systematic
;
Pentacarbonyl-1\k^2^C,2\k^3^C-(ferrocenyldiphenylphosphine-1\kP)[\m-2-(4-
methylphenyl)-2-azapropane-1,3-dithiolato-
1:2\k^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>']diiron(I)(Fe---Fe)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.741(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.600(2)
_cell_length_b                   10.8964(19)
_cell_length_c                   23.396(4)
_cell_measurement_reflns_used    2549
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.40
_cell_volume                     3455.2(10)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21457
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_correction_T_min  0.7597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0157P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                4258
_reflns_number_total             8202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2685.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3455.2(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219810
_cod_database_fobs_code          2219810