#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:44:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178627 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/38/4073816.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_4073816
loop_
_publ_author_name
'Moulton, Benjamin E.'
'Duhme-Klair, Anne K.'
'Fairlamb, Ian J. S.'
'Lynam, Jason M.'
'Whitwood, Adrian C.'
_publ_section_title
;
 A Rationale for the Linear Correlation of Aryl Substituent Effects in
 Iron(0) Tricarbonyl Complexes Containing α,β-Unsaturated Enone
 (Chalcone) Ligands
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6354
_journal_paper_doi               10.1021/om7006425
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C18 H11 Cl Fe O4'
_chemical_formula_sum            'C18 H11 Cl Fe O4'
_chemical_formula_weight         382.57
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 102.491(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2496(11)
_cell_length_b                   15.2045(16)
_cell_length_c                   9.4967(10)
_cell_measurement_reflns_used    3865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.29
_cell_volume                     1585.9(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17600
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0407
_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/[σ²(Fo²)+(0.0393P)²+0.7646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                3696
_reflns_number_total             4578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7006425-file001.cif
_cod_data_source_block           2l
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4073816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.18692(17) 0.20526(12) 0.1969(2) 0.0165(4) Uani 1 1 d
C2 C 0.09015(17) 0.21573(13) 0.2706(2) 0.0160(4) Uani 1 1 d
C3 C -0.01291(17) 0.16019(12) 0.2225(2) 0.0157(4) Uani 1 1 d
C4 C -0.11525(17) 0.15286(12) 0.2963(2) 0.0156(4) Uani 1 1 d
C5 C -0.21937(18) 0.10434(13) 0.2365(2) 0.0174(4) Uani 1 1 d
C6 C -0.31583(19) 0.09492(14) 0.3050(2) 0.0211(4) Uani 1 1 d
C7 C -0.30966(19) 0.13447(14) 0.4375(2) 0.0230(4) Uani 1 1 d
C8 C -0.20819(19) 0.18300(14) 0.4999(2) 0.0231(4) Uani 1 1 d
C9 C -0.11237(18) 0.19231(13) 0.4302(2) 0.0201(4) Uani 1 1 d
C10 C 0.30099(17) 0.25738(13) 0.2232(2) 0.0167(4) Uani 1 1 d
C11 C 0.39584(19) 0.22827(14) 0.1616(2) 0.0224(4) Uani 1 1 d
C12 C 0.5053(2) 0.27370(15) 0.1854(3) 0.0266(5) Uani 1 1 d
C13 C 0.5211(2) 0.34769(15) 0.2712(2) 0.0267(5) Uani 1 1 d
C14 C 0.4272(2) 0.37756(15) 0.3321(2) 0.0249(4) Uani 1 1 d
C15 C 0.31674(19) 0.33319(13) 0.3072(2) 0.0210(4) Uani 1 1 d
C16 C 0.08132(18) -0.01887(13) 0.2164(2) 0.0195(4) Uani 1 1 d
C17 C 0.30919(19) 0.06003(13) 0.3442(2) 0.0209(4) Uani 1 1 d
C18 C 0.12695(17) 0.06967(12) 0.4650(2) 0.0174(4) Uani 1 1 d
Cl1 Cl -0.22984(5) 0.05076(4) 0.07182(5) 0.02629(12) Uani 1 1 d
Fe1 Fe 0.14806(2) 0.086488(18) 0.28694(3) 0.01424(8) Uani 1 1 d
H2 H 0.0995(19) 0.2521(14) 0.348(2) 0.013(5) Uiso 1 1 d
H3 H -0.0317(19) 0.1458(14) 0.129(2) 0.015(5) Uiso 1 1 d
H6 H -0.382(2) 0.0630(15) 0.259(2) 0.019(6) Uiso 1 1 d
H7 H -0.373(2) 0.1292(16) 0.484(3) 0.026(6) Uiso 1 1 d
H8 H -0.206(2) 0.2110(16) 0.587(3) 0.027(6) Uiso 1 1 d
H9 H -0.0445(19) 0.2241(14) 0.476(2) 0.014(5) Uiso 1 1 d
H11 H 0.384(2) 0.1775(16) 0.108(2) 0.021(6) Uiso 1 1 d
H12 H 0.569(2) 0.2516(16) 0.141(3) 0.026(6) Uiso 1 1 d
H13 H 0.595(2) 0.3784(18) 0.289(3) 0.034(7) Uiso 1 1 d
H14 H 0.435(2) 0.4280(15) 0.392(3) 0.019(6) Uiso 1 1 d
H15 H 0.254(2) 0.3549(15) 0.347(2) 0.020(6) Uiso 1 1 d
O1 O 0.17098(13) 0.14178(9) 0.10173(15) 0.0203(3) Uani 1 1 d
O2 O 0.04149(15) -0.08448(10) 0.17412(17) 0.0296(4) Uani 1 1 d
O3 O 0.40986(14) 0.04408(11) 0.3799(2) 0.0326(4) Uani 1 1 d
O4 O 0.11058(14) 0.06082(10) 0.57868(15) 0.0243(3) 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'
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
O1 C1 C2 114.63(17)
O1 C1 C10 119.70(16)
C2 C1 C10 125.64(17)
O1 C1 Fe1 68.56(10)
C2 C1 Fe1 69.19(11)
C10 C1 Fe1 130.12(13)
C1 C2 C3 115.48(17)
C1 C2 Fe1 70.64(11)
C3 C2 Fe1 71.48(11)
C1 C2 H2 119.9(13)
C3 C2 H2 124.4(13)
Fe1 C2 H2 122.8(13)
C2 C3 C4 123.73(17)
C2 C3 Fe1 68.51(11)
C4 C3 Fe1 122.15(13)
C2 C3 H3 117.7(14)
C4 C3 H3 114.3(14)
Fe1 C3 H3 99.3(14)
C5 C4 C9 116.61(17)
C5 C4 C3 121.24(17)
C9 C4 C3 122.13(17)
C6 C5 C4 122.42(18)
C6 C5 Cl1 117.63(15)
C4 C5 Cl1 119.93(15)
C7 C6 C5 119.41(19)
C7 C6 H6 122.5(14)
C5 C6 H6 118.1(14)
C8 C7 C6 119.82(19)
C8 C7 H7 119.8(16)
C6 C7 H7 120.4(16)
C7 C8 C9 120.30(19)
C7 C8 H8 119.0(15)
C9 C8 H8 120.6(15)
C8 C9 C4 121.44(19)
C8 C9 H9 118.4(13)
C4 C9 H9 120.1(13)
C15 C10 C11 119.28(18)
C15 C10 C1 122.54(18)
C11 C10 C1 118.17(18)
C12 C11 C10 120.4(2)
C12 C11 H11 121.8(14)
C10 C11 H11 117.8(14)
C13 C12 C11 120.0(2)
C13 C12 H12 122.1(15)
C11 C12 H12 118.0(15)
C12 C13 C14 120.1(2)
C12 C13 H13 120.5(16)
C14 C13 H13 119.4(16)
C13 C14 C15 120.3(2)
C13 C14 H14 122.3(14)
C15 C14 H14 117.4(14)
C14 C15 C10 119.92(19)
C14 C15 H15 119.2(14)
C10 C15 H15 120.9(14)
O2 C16 Fe1 179.0(2)
O3 C17 Fe1 179.56(19)
O4 C18 Fe1 177.84(18)
C18 Fe1 C17 90.76(9)
C18 Fe1 C16 95.36(9)
C17 Fe1 C16 102.63(9)
C18 Fe1 O1 163.63(7)
C17 Fe1 O1 92.63(8)
C16 Fe1 O1 99.51(7)
C18 Fe1 C2 95.93(8)
C17 Fe1 C2 120.66(8)
C16 Fe1 C2 134.94(8)
O1 Fe1 C2 68.63(7)
C18 Fe1 C1 126.76(8)
C17 Fe1 C1 91.74(8)
C16 Fe1 C1 135.46(8)
O1 Fe1 C1 37.15(6)
C2 Fe1 C1 40.16(7)
C18 Fe1 C3 94.01(8)
C17 Fe1 C3 160.49(8)
C16 Fe1 C3 95.76(8)
O1 Fe1 C3 77.79(7)
C2 Fe1 C3 40.02(7)
C1 Fe1 C3 70.31(7)
C1 O1 Fe1 74.29(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.308(2)
C1 C2 1.425(3)
C1 C10 1.483(3)
C1 Fe1 2.0847(19)
C2 C3 1.427(3)
C2 Fe1 2.0654(19)
C2 H2 0.90(2)
C3 C4 1.476(3)
C3 Fe1 2.1048(19)
C3 H3 0.89(2)
C4 C5 1.397(3)
C4 C9 1.400(3)
C5 C6 1.388(3)
C5 Cl1 1.745(2)
C6 C7 1.383(3)
C6 H6 0.92(2)
C7 C8 1.381(3)
C7 H7 0.91(2)
C8 C9 1.389(3)
C8 H8 0.93(2)
C9 H9 0.93(2)
C10 C15 1.391(3)
C10 C11 1.395(3)
C11 C12 1.387(3)
C11 H11 0.92(2)
C12 C13 1.378(3)
C12 H12 0.96(2)
C13 C14 1.386(3)
C13 H13 0.94(3)
C14 C15 1.388(3)
C14 H14 0.95(2)
C15 H15 0.93(2)
C16 O2 1.131(2)
C16 Fe1 1.833(2)
C17 O3 1.136(3)
C17 Fe1 1.821(2)
C18 O4 1.142(2)
C18 Fe1 1.776(2)
Fe1 O1 2.0156(14)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O1 C1 C2 C3 -4.5(2)
C10 C1 C2 C3 177.56(17)
Fe1 C1 C2 C3 -57.29(15)
O1 C1 C2 Fe1 52.81(14)
C10 C1 C2 Fe1 -125.15(19)
C1 C2 C3 C4 171.97(17)
Fe1 C2 C3 C4 115.13(18)
C1 C2 C3 Fe1 56.85(15)
C2 C3 C4 C5 173.49(18)
Fe1 C3 C4 C5 -102.29(19)
C2 C3 C4 C9 -7.8(3)
Fe1 C3 C4 C9 76.4(2)
C9 C4 C5 C6 -0.1(3)
C3 C4 C5 C6 178.68(18)
C9 C4 C5 Cl1 -178.60(15)
C3 C4 C5 Cl1 0.2(3)
C4 C5 C6 C7 -0.2(3)
Cl1 C5 C6 C7 178.34(16)
C5 C6 C7 C8 0.2(3)
C6 C7 C8 C9 0.0(3)
C7 C8 C9 C4 -0.3(3)
C5 C4 C9 C8 0.4(3)
C3 C4 C9 C8 -178.40(19)
O1 C1 C10 C15 170.72(18)
C2 C1 C10 C15 -11.4(3)
Fe1 C1 C10 C15 -103.3(2)
O1 C1 C10 C11 -9.7(3)
C2 C1 C10 C11 168.16(19)
Fe1 C1 C10 C11 76.3(2)
C15 C10 C11 C12 0.9(3)
C1 C10 C11 C12 -178.68(19)
C10 C11 C12 C13 0.5(3)
C11 C12 C13 C14 -0.9(3)
C12 C13 C14 C15 0.1(3)
C13 C14 C15 C10 1.3(3)
C11 C10 C15 C14 -1.8(3)
C1 C10 C15 C14 177.78(18)
C1 C2 Fe1 C18 144.06(12)
C3 C2 Fe1 C18 -89.17(12)
C1 C2 Fe1 C17 49.64(14)
C3 C2 Fe1 C17 176.41(12)
C1 C2 Fe1 C16 -112.27(13)
C3 C2 Fe1 C16 14.51(16)
C1 C2 Fe1 O1 -30.30(10)
C3 C2 Fe1 O1 96.48(12)
C3 C2 Fe1 C1 126.77(16)
C1 C2 Fe1 C3 -126.77(16)
O1 C1 Fe1 C18 -175.70(11)
C2 C1 Fe1 C18 -46.77(15)
C10 C1 Fe1 C18 72.9(2)
O1 C1 Fe1 C17 92.05(12)
C2 C1 Fe1 C17 -139.02(12)
C10 C1 Fe1 C17 -19.36(18)
O1 C1 Fe1 C16 -17.99(16)
C2 C1 Fe1 C16 110.93(14)
C10 C1 Fe1 C16 -129.41(17)
C2 C1 Fe1 O1 128.93(16)
C10 C1 Fe1 O1 -111.4(2)
O1 C1 Fe1 C2 -128.93(16)
C10 C1 Fe1 C2 119.7(2)
O1 C1 Fe1 C3 -95.76(11)
C2 C1 Fe1 C3 33.17(11)
C10 C1 Fe1 C3 152.82(19)
C2 C3 Fe1 C18 94.46(12)
C4 C3 Fe1 C18 -22.76(16)
C2 C3 Fe1 C17 -9.3(3)
C4 C3 Fe1 C17 -126.5(3)
C2 C3 Fe1 C16 -169.74(12)
C4 C3 Fe1 C16 73.04(16)
C2 C3 Fe1 O1 -71.22(11)
C4 C3 Fe1 O1 171.56(16)
C4 C3 Fe1 C2 -117.2(2)
C2 C3 Fe1 C1 -33.28(11)
C4 C3 Fe1 C1 -150.50(17)
C2 C1 O1 Fe1 -53.13(14)
C10 C1 O1 Fe1 124.96(17)
C18 Fe1 O1 C1 12.3(3)
C17 Fe1 O1 C1 -89.42(12)
C16 Fe1 O1 C1 167.31(12)
C2 Fe1 O1 C1 32.60(11)
C3 Fe1 O1 C1 73.42(11)
