#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:43:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179761 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005720.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_7005720
loop_
_publ_author_name
'Scapens, David'
'Adams, Harry'
'Johnson, Tony R.'
'Mann, Brian E.'
'Sawle, Philip'
'Aqil, Rehan'
'Perrior, Trevor'
'Motterlini, Roberto'
_publ_section_title
;
 [(Eta-C5H4R)Fe(CO)2X], X = Cl, Br, I, NO3, CO2Me and
 [(eta-C5H4R)Fe(CO)3]+, R = (CH2)nCO2Me (n = 0-2), and CO2CH2CH2OH: a
 new group of CO-releasing molecules.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4962
_journal_page_last               4973
_journal_paper_doi               10.1039/b704832g
_journal_year                    2007
_chemical_formula_sum            'C10 H7 Cl4 Fe2 O5'
_chemical_formula_weight         460.66
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.931(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0283(6)
_cell_length_b                   23.800(2)
_cell_length_c                   9.6737(8)
_cell_measurement_reflns_used    7004
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      3.02
_cell_volume                     1617.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31667
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  0.7086
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0192
_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)+(0.0295P)²+0.7489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                3667
_reflns_number_total             3830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704832g.txt
_cod_data_source_block           ime114
_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               7005720
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 0.70696(2) 0.155788(7) 0.785738(18) 0.01464(6) Uani 1 1 d . . .
Fe2 Fe 0.29351(3) 0.118218(8) 0.23533(2) 0.01961(6) Uani 1 1 d . . .
Cl1 Cl 0.36144(5) 0.047680(14) 0.37184(4) 0.02830(8) Uani 1 1 d . . .
Cl3 Cl 0.16169(6) 0.089848(19) 0.04157(4) 0.03675(10) Uani 1 1 d . . .
Cl2 Cl 0.09832(6) 0.174543(17) 0.34291(4) 0.03740(10) Uani 1 1 d . . .
Cl4 Cl 0.55375(6) 0.166616(19) 0.19455(4) 0.03760(10) Uani 1 1 d . . .
O1 O 0.34062(14) 0.20705(4) 0.85777(11) 0.0268(2) Uani 1 1 d . . .
O2 O 0.6444(2) 0.05089(5) 0.94072(13) 0.0396(3) Uani 1 1 d . . .
O3 O 0.90748(16) 0.21773(5) 1.00598(12) 0.0350(3) Uani 1 1 d . . .
O4 O 1.23601(14) 0.10436(4) 0.69505(11) 0.0246(2) Uani 1 1 d . . .
O5 O 1.01974(14) 0.03446(4) 0.69369(12) 0.0291(2) Uani 1 1 d . . .
C1 C 0.47980(19) 0.18650(5) 0.83220(14) 0.0193(2) Uani 1 1 d . . .
C2 C 0.6685(2) 0.09135(6) 0.88350(15) 0.0242(3) Uani 1 1 d . . .
C3 C 0.83121(19) 0.19253(6) 0.92370(14) 0.0222(3) Uani 1 1 d . . .
C4 C 0.72335(19) 0.10849(6) 0.60317(14) 0.0206(3) Uani 1 1 d . . .
H4A H 0.6764 0.0692 0.5896 0.025 Uiso 1 1 calc R . .
C5 C 0.91063(18) 0.12461(5) 0.64999(13) 0.0180(2) Uani 1 1 d . . .
C6 C 0.91913(18) 0.18422(6) 0.65069(13) 0.0189(2) Uani 1 1 d . . .
H6A H 1.0326 0.2074 0.6774 0.023 Uiso 1 1 calc R . .
C7 C 0.73867(19) 0.20530(6) 0.60837(14) 0.0215(3) Uani 1 1 d . . .
H7A H 0.7030 0.2458 0.5986 0.026 Uiso 1 1 calc R . .
C8 C 0.6190(2) 0.15815(6) 0.57686(14) 0.0219(3) Uani 1 1 d . . .
H8A H 0.4843 0.1601 0.5422 0.026 Uiso 1 1 calc R . .
C9 C 1.07561(19) 0.08725(6) 0.68284(13) 0.0192(2) Uani 1 1 d . . .
C10 C 1.1696(2) -0.00613(7) 0.7215(2) 0.0359(4) Uani 1 1 d . . .
H10A H 1.1142 -0.0438 0.7276 0.054 Uiso 1 1 calc R . .
H10B H 1.2340 0.0032 0.8091 0.054 Uiso 1 1 calc R . .
H10C H 1.2616 -0.0052 0.6465 0.054 Uiso 1 1 calc R . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C1 92.21(6) . . ?
C3 Fe1 C2 95.61(7) . . ?
C1 Fe1 C2 94.10(6) . . ?
C3 Fe1 C5 107.90(6) . . ?
C1 Fe1 C5 155.37(6) . . ?
C2 Fe1 C5 97.81(6) . . ?
C3 Fe1 C7 106.01(6) . . ?
C1 Fe1 C7 94.69(6) . . ?
C2 Fe1 C7 156.28(6) . . ?
C5 Fe1 C7 66.62(5) . . ?
C3 Fe1 C4 147.97(6) . . ?
C1 Fe1 C4 118.93(6) . . ?
C2 Fe1 C4 89.77(6) . . ?
C5 Fe1 C4 40.09(5) . . ?
C7 Fe1 C4 66.72(6) . . ?
C3 Fe1 C8 145.75(6) . . ?
C1 Fe1 C8 88.92(6) . . ?
C2 Fe1 C8 118.46(6) . . ?
C5 Fe1 C8 66.45(5) . . ?
C7 Fe1 C8 39.87(5) . . ?
C4 Fe1 C8 39.25(5) . . ?
C3 Fe1 C6 87.95(6) . . ?
C1 Fe1 C6 131.01(6) . . ?
C2 Fe1 C6 134.66(6) . . ?
C5 Fe1 C6 39.48(5) . . ?
C7 Fe1 C6 39.40(5) . . ?
C4 Fe1 C6 66.55(5) . . ?
C8 Fe1 C6 66.20(5) . . ?
Cl1 Fe2 Cl3 111.516(18) . . ?
Cl1 Fe2 Cl2 108.378(18) . . ?
Cl3 Fe2 Cl2 109.65(2) . . ?
Cl1 Fe2 Cl4 109.651(18) . . ?
Cl3 Fe2 Cl4 110.478(19) . . ?
Cl2 Fe2 Cl4 107.04(2) . . ?
C9 O5 C10 115.61(12) . . ?
O1 C1 Fe1 177.49(13) . . ?
O2 C2 Fe1 178.25(14) . . ?
O3 C3 Fe1 176.64(14) . . ?
C8 C4 C5 107.68(12) . . ?
C8 C4 Fe1 70.57(8) . . ?
C5 C4 Fe1 69.77(7) . . ?
C8 C4 H4A 126.2 . . ?
C5 C4 H4A 126.2 . . ?
Fe1 C4 H4A 126.2 . . ?
C6 C5 C4 107.85(12) . . ?
C6 C5 C9 124.20(12) . . ?
C4 C5 C9 127.80(12) . . ?
C6 C5 Fe1 70.86(7) . . ?
C4 C5 Fe1 70.14(7) . . ?
C9 C5 Fe1 127.93(9) . . ?
C7 C6 C5 108.34(12) . . ?
C7 C6 Fe1 69.78(7) . . ?
C5 C6 Fe1 69.66(7) . . ?
C7 C6 H6A 125.8 . . ?
C5 C6 H6A 125.8 . . ?
Fe1 C6 H6A 125.8 . . ?
C6 C7 C8 107.68(12) . . ?
C6 C7 Fe1 70.82(7) . . ?
C8 C7 Fe1 70.36(8) . . ?
C6 C7 H7A 126.1 . . ?
C8 C7 H7A 126.1 . . ?
Fe1 C7 H7A 126.1 . . ?
C4 C8 C7 108.42(12) . . ?
C4 C8 Fe1 70.18(8) . . ?
C7 C8 Fe1 69.77(8) . . ?
C4 C8 H8A 125.8 . . ?
C7 C8 H8A 125.8 . . ?
Fe1 C8 H8A 125.8 . . ?
O4 C9 O5 126.41(13) . . ?
O4 C9 C5 122.92(12) . . ?
O5 C9 C5 110.66(11) . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 1.8085(14) . ?
Fe1 C1 1.8189(14) . ?
Fe1 C2 1.8242(15) . ?
Fe1 C5 2.0941(13) . ?
Fe1 C7 2.0963(13) . ?
Fe1 C4 2.0991(13) . ?
Fe1 C8 2.1042(13) . ?
Fe1 C6 2.1099(13) . ?
Fe2 Cl1 2.1839(4) . ?
Fe2 Cl3 2.1843(4) . ?
Fe2 Cl2 2.1928(4) . ?
Fe2 Cl4 2.2026(4) . ?
O1 C1 1.1249(17) . ?
O2 C2 1.1248(19) . ?
O3 C3 1.1255(18) . ?
O4 C9 1.2026(17) . ?
O5 C9 1.3212(17) . ?
O5 C10 1.4508(18) . ?
C4 C8 1.412(2) . ?
C4 C5 1.4372(18) . ?
C4 H4A 1.0000 . ?
C5 C6 1.4201(18) . ?
C5 C9 1.4913(18) . ?
C6 C7 1.4181(19) . ?
C6 H6A 1.0000 . ?
C7 C8 1.432(2) . ?
C7 H7A 1.0000 . ?
C8 H8A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
