#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100855.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100855
loop_
_publ_author_name
'Busetto, Luigi'
'Marchetti, Fabio'
'Zacchini, Stefano'
'Zanotti, Valerio'
_publ_section_title
;
 Deprotonation of μ-Vinyliminium Ligands in Diiron Complexes:  A
 Route for the Synthesis of Mono- and Polynuclear Species Containing Novel
 Multidentate Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2297
_journal_page_last               2306
_journal_paper_doi               10.1021/om050095j
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C39 H40 Cl2 Fe4 N2 O8'
_chemical_formula_weight         959.03
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.032(4)
_cell_length_b                   10.346(2)
_cell_length_c                   21.479(4)
_cell_measurement_reflns_used    7752
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.4035
_cell_measurement_theta_min      2.291
_cell_volume                     3861.2(13)
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  '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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37213
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  0.7881
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0502
_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/[σ²(Fo²)+(0.0777P)²+7.6004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                6609
_reflns_number_total             7877
_reflns_threshold_expression     >2sigma(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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1100855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.82757(3) 0.50596(5) 0.60562(2) 0.01519(13) Uani 1 1 d . . .
Fe2 Fe 0.77914(3) 0.27656(5) 0.60345(2) 0.01515(13) Uani 1 1 d . . .
Fe3 Fe 1.10922(3) 0.12373(5) 0.76770(2) 0.01413(13) Uani 1 1 d . . .
Fe4 Fe 1.11953(3) 0.09957(5) 0.65310(2) 0.01425(13) Uani 1 1 d . . .
C1 C 0.8636(2) 0.6856(4) 0.57742(18) 0.0244(8) Uani 1 1 d . . .
H1 H 0.9052 0.7342 0.6034 0.029 Uiso 1 1 calc R . .
C2 C 0.8690(2) 0.5933(4) 0.53109(18) 0.0227(8) Uani 1 1 d . . .
H2 H 0.9145 0.5694 0.5198 0.027 Uiso 1 1 calc R . .
C3 C 0.7945(2) 0.5419(4) 0.50412(18) 0.0254(8) Uani 1 1 d . . .
H3 H 0.7813 0.4764 0.4721 0.030 Uiso 1 1 calc R . .
C4 C 0.7431(2) 0.6059(4) 0.5336(2) 0.0275(9) Uani 1 1 d . . .
H4 H 0.6892 0.5913 0.5242 0.033 Uiso 1 1 calc R . .
C5 C 0.7851(2) 0.6941(4) 0.5789(2) 0.0272(9) Uani 1 1 d . . .
H5 H 0.7650 0.7495 0.6057 0.033 Uiso 1 1 calc R . .
C6 C 0.7363(2) 0.2127(4) 0.50597(19) 0.0248(8) Uani 1 1 d . . .
H6 H 0.7531 0.2461 0.4709 0.030 Uiso 1 1 calc R . .
C7 C 0.6747(2) 0.2598(4) 0.5277(2) 0.0256(8) Uani 1 1 d . . .
H7 H 0.6423 0.3302 0.5094 0.031 Uiso 1 1 calc R . .
C8 C 0.6689(2) 0.1854(4) 0.58129(19) 0.0265(9) Uani 1 1 d . . .
H8 H 0.6322 0.1971 0.6054 0.032 Uiso 1 1 calc R . .
C9 C 0.7270(2) 0.0907(4) 0.5926(2) 0.0264(9) Uani 1 1 d . . .
H9 H 0.7367 0.0272 0.6258 0.032 Uiso 1 1 calc R . .
C10 C 0.7689(2) 0.1068(4) 0.5455(2) 0.0249(8) Uani 1 1 d . . .
H10 H 0.8112 0.0558 0.5414 0.030 Uiso 1 1 calc R . .
C11 C 1.1534(2) 0.1134(4) 0.56710(19) 0.0245(8) Uani 1 1 d . . .
H11 H 1.1184 0.1096 0.5253 0.029 Uiso 1 1 calc R . .
C12 C 1.1768(2) 0.2266(4) 0.60353(18) 0.0222(8) Uani 1 1 d . . .
H12 H 1.1608 0.3122 0.5907 0.027 Uiso 1 1 calc R . .
C13 C 1.2287(2) 0.1894(4) 0.66261(18) 0.0203(7) Uani 1 1 d . . .
H13 H 1.2537 0.2463 0.6964 0.024 Uiso 1 1 calc R . .
C14 C 1.2373(2) 0.0526(4) 0.66301(19) 0.0214(8) Uani 1 1 d . . .
H14 H 1.2685 0.0023 0.6970 0.026 Uiso 1 1 calc R . .
C15 C 1.1910(2) 0.0054(4) 0.60371(19) 0.0233(8) Uani 1 1 d . . .
H15 H 1.1857 -0.0825 0.5905 0.028 Uiso 1 1 calc R . .
C16 C 1.2100(2) 0.2256(4) 0.82074(17) 0.0220(8) Uani 1 1 d . . .
H16 H 1.2425 0.2760 0.8021 0.026 Uiso 1 1 calc R . .
C17 C 1.2182(2) 0.0932(4) 0.83532(19) 0.0264(9) Uani 1 1 d . . .
H17 H 1.2576 0.0386 0.8282 0.032 Uiso 1 1 calc R . .
C18 C 1.1584(2) 0.0546(4) 0.86223(19) 0.0284(9) Uani 1 1 d . . .
H18 H 1.1502 -0.0300 0.8762 0.034 Uiso 1 1 calc R . .
C19 C 1.1126(2) 0.1658(5) 0.86455(18) 0.0280(9) Uani 1 1 d . . .
H19 H 1.0685 0.1686 0.8807 0.034 Uiso 1 1 calc R . .
C20 C 1.1444(2) 0.2707(4) 0.83873(18) 0.0250(8) Uani 1 1 d . . .
H20 H 1.1252 0.3567 0.8342 0.030 Uiso 1 1 calc R . .
C21 C 0.8664(2) 0.5358(3) 0.68829(18) 0.0181(7) Uani 1 1 d . . .
O21 O 0.88784(16) 0.5609(3) 0.74228(13) 0.0273(6) Uani 1 1 d . . .
C22 C 0.7414(2) 0.4247(4) 0.63185(17) 0.0198(7) Uani 1 1 d . . .
O22 O 0.69095(15) 0.4662(3) 0.65232(14) 0.0258(6) Uani 1 1 d . . .
C23 C 1.0321(2) 0.0305(4) 0.61104(18) 0.0214(8) Uani 1 1 d . . .
O23 O 0.97551(17) -0.0164(3) 0.58154(15) 0.0345(7) Uani 1 1 d . . .
C24 C 1.1218(2) -0.0252(3) 0.72320(17) 0.0177(7) Uani 1 1 d . . .
O24 O 1.12900(16) -0.1388(2) 0.72778(14) 0.0249(6) Uani 1 1 d . . .
C25 C 0.88727(19) 0.3404(3) 0.60910(16) 0.0152(7) Uani 1 1 d . . .
C26 C 0.91470(19) 0.2658(3) 0.66919(16) 0.0143(7) Uani 1 1 d . . .
C27 C 0.8440(2) 0.2549(3) 0.68851(17) 0.0154(7) Uani 1 1 d . . .
C28 C 0.9339(2) 0.3364(3) 0.56099(17) 0.0167(7) Uani 1 1 d . . .
O1 O 0.99937(14) 0.3729(3) 0.56990(13) 0.0225(6) Uani 1 1 d . . .
O2 O 0.89324(15) 0.2918(3) 0.50274(13) 0.0234(6) Uani 1 1 d . . .
C29 C 0.9324(3) 0.3001(5) 0.4523(2) 0.0320(10) Uani 1 1 d . . .
H29A H 0.9430 0.3909 0.4449 0.048 Uiso 1 1 calc R . .
H29B H 0.8998 0.2627 0.4124 0.048 Uiso 1 1 calc R . .
H29C H 0.9810 0.2522 0.4654 0.048 Uiso 1 1 calc R . .
N1 N 0.83702(17) 0.2488(3) 0.74734(15) 0.0184(6) Uani 1 1 d . . .
C30 C 0.7618(2) 0.2361(4) 0.7601(2) 0.0275(9) Uani 1 1 d . . .
H30A H 0.7221 0.2264 0.7191 0.041 Uiso 1 1 calc R . .
H30B H 0.7511 0.3135 0.7825 0.041 Uiso 1 1 calc R . .
H30C H 0.7616 0.1599 0.7871 0.041 Uiso 1 1 calc R . .
C31 C 0.9013(2) 0.2647(4) 0.80611(18) 0.0249(8) Uani 1 1 d . . .
H31A H 0.9474 0.2930 0.7940 0.037 Uiso 1 1 calc R . .
H31B H 0.9116 0.1820 0.8291 0.037 Uiso 1 1 calc R . .
H31C H 0.8874 0.3296 0.8343 0.037 Uiso 1 1 calc R . .
C32 C 1.06331(19) 0.2320(3) 0.68989(16) 0.0136(7) Uani 1 1 d . . .
C33 C 0.98421(19) 0.1985(3) 0.69395(16) 0.0140(7) Uani 1 1 d . . .
C34 C 1.00251(19) 0.0907(3) 0.73838(16) 0.0144(7) Uani 1 1 d . . .
C35 C 1.0872(2) 0.3713(3) 0.69610(16) 0.0152(7) Uani 1 1 d . . .
O3 O 1.14840(15) 0.4137(3) 0.69228(14) 0.0246(6) Uani 1 1 d . . .
O4 O 1.03498(14) 0.4501(2) 0.71171(13) 0.0193(5) Uani 1 1 d . . .
C36 C 1.0571(2) 0.5842(4) 0.7174(2) 0.0259(8) Uani 1 1 d . . .
H36A H 1.1030 0.5950 0.7538 0.039 Uiso 1 1 calc R . .
H36B H 1.0149 0.6362 0.7249 0.039 Uiso 1 1 calc R . .
H36C H 1.0686 0.6126 0.6774 0.039 Uiso 1 1 calc R . .
N2 N 0.95685(18) -0.0036(3) 0.74752(15) 0.0190(6) Uani 1 1 d . . .
C37 C 0.8811(2) -0.0308(4) 0.70490(19) 0.0223(8) Uani 1 1 d . . .
H37A H 0.8722 0.0240 0.6664 0.034 Uiso 1 1 calc R . .
H37B H 0.8418 -0.0129 0.7276 0.034 Uiso 1 1 calc R . .
H37C H 0.8783 -0.1219 0.6920 0.034 Uiso 1 1 calc R . .
C38 C 0.9832(2) -0.0994(4) 0.7991(2) 0.0279(9) Uani 1 1 d . . .
H38A H 1.0395 -0.0981 0.8139 0.042 Uiso 1 1 calc R . .
H38B H 0.9658 -0.1856 0.7825 0.042 Uiso 1 1 calc R . .
H38C H 0.9617 -0.0786 0.8353 0.042 Uiso 1 1 calc R . .
C39 C 0.1059(6) 0.5771(10) 0.9542(4) 0.115(4) Uani 1 1 d . . .
H39A H 0.1524 0.6185 0.9469 0.137 Uiso 1 1 calc R . .
H39B H 0.1200 0.4885 0.9705 0.137 Uiso 1 1 calc R . .
Cl1 Cl 0.03519(16) 0.5692(3) 0.88203(10) 0.1158(10) Uani 1 1 d . . .
Cl2 Cl 0.07401(17) 0.6671(3) 1.01292(12) 0.1191(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
