#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/74/2017414.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017414
loop_
_publ_author_name
'Romanov, Alexander S.'
'Mulroy, Joseph M.'
'Antipin, Mikhail Yu.'
'Timofeeva, Tatiana V.'
_publ_section_title
;
 Insight into the structures of [M(C₅H₄I)(CO)₃] and
 [M₂(C₁₂H₈)(CO)₆] (M = Mn and Re) containing
 strong I···O and π(CO)--π(CO) interactions
;
_journal_coeditor_code           SQ3211
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m431
_journal_page_last               m435
_journal_paper_doi               10.1107/S0108270109035902
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Re (C5 H4 I) (C O)3]'
_chemical_formula_moiety         'C8 H4 I O3 Re'
_chemical_formula_sum            'C8 H4 I O3 Re'
_chemical_formula_weight         461.21
_chemical_name_systematic
;
Tricarbonyl(η⁵-1-iodocyclopentadienyl)rhenium(I)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4117(14)
_cell_length_b                   10.922(2)
_cell_length_c                   11.987(2)
_cell_measurement_reflns_used    7360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.52
_cell_volume                     970.4(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9533
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    15.674
_exptl_absorpt_correction_T_max  0.4067
_exptl_absorpt_correction_T_min  0.2176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.388
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0017P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                2276
_reflns_number_total             2342
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3211.cif
_cod_data_source_block           III
_cod_original_cell_volume        970.3(3)
_cod_database_code               2017414
_cod_database_fobs_code          2017414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 1.25872(5) -0.14876(3) 0.64470(3) 0.02327(9) Uani d . 1 . .
Re Re1 0.82029(2) 0.016956(17) 0.557459(15) 0.01389(5) Uani d . 1 . .
O O1 0.7512(5) -0.2349(4) 0.6594(3) 0.0263(8) Uani d . 1 . .
O O2 0.5514(5) 0.1292(4) 0.7213(3) 0.0271(9) Uani d . 1 . .
O O3 0.5203(5) -0.0199(4) 0.3849(3) 0.0303(9) Uani d . 1 . .
C C1 1.1291(6) -0.0015(5) 0.5693(4) 0.0180(10) Uani d . 1 . .
C C2 1.0774(7) 0.1082(5) 0.6235(5) 0.0222(11) Uani d . 1 . .
H H2 1.1028 0.1303 0.7029 0.027 Uiso calc R 1 . .
C C3 0.9997(7) 0.1866(5) 0.5408(5) 0.0258(12) Uani d . 1 . .
H H3 0.9608 0.2734 0.5523 0.031 Uiso calc R 1 . .
C C4 1.0025(7) 0.1234(5) 0.4378(5) 0.0256(11) Uani d . 1 . .
H H4 0.9649 0.1581 0.3642 0.031 Uiso calc R 1 . .
C C5 1.0841(6) 0.0050(5) 0.4548(4) 0.0210(10) Uani d . 1 . .
H H5 1.1136 -0.0568 0.3961 0.025 Uiso calc R 1 . .
C C6 0.7733(7) -0.1414(5) 0.6196(4) 0.0194(11) Uani d . 1 . .
C C7 0.6516(7) 0.0852(5) 0.6592(4) 0.0206(11) Uani d . 1 . .
C C8 0.6305(7) -0.0086(5) 0.4506(4) 0.0215(10) Uani d . 1 . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 Re1 C6 . . 89.1(2) ?
C7 Re1 C8 . . 90.2(2) ?
C6 Re1 C8 . . 89.7(2) ?
C7 Re1 C4 . . 126.3(2) ?
C6 Re1 C4 . . 144.1(2) ?
C8 Re1 C4 . . 95.0(2) ?
C7 Re1 C3 . . 96.9(2) ?
C6 Re1 C3 . . 150.5(2) ?
C8 Re1 C3 . . 119.0(2) ?
C4 Re1 C3 . . 36.0(2) ?
C7 Re1 C5 . . 156.9(2) ?
C6 Re1 C5 . . 108.0(2) ?
C8 Re1 C5 . . 104.82(19) ?
C4 Re1 C5 . . 36.53(18) ?
C3 Re1 C5 . . 60.55(19) ?
C7 Re1 C2 . . 98.9(2) ?
C6 Re1 C2 . . 114.2(2) ?
C8 Re1 C2 . . 154.37(19) ?
C4 Re1 C2 . . 60.3(2) ?
C3 Re1 C2 . . 36.41(19) ?
C5 Re1 C2 . . 60.37(19) ?
C7 Re1 C1 . . 130.50(19) ?
C6 Re1 C1 . . 94.45(19) ?
C8 Re1 C1 . . 139.08(19) ?
C4 Re1 C1 . . 59.74(18) ?
C3 Re1 C1 . . 59.91(19) ?
C5 Re1 C1 . . 35.66(16) ?
C2 Re1 C1 . . 35.91(18) ?
O1 C6 Re1 . . 177.2(4) ?
O2 C7 Re1 . . 178.4(5) ?
C5 C1 C2 . . 109.8(5) ?
C5 C1 I1 . . 124.7(4) ?
C2 C1 I1 . . 125.4(4) ?
C5 C1 Re1 . . 72.6(3) ?
C2 C1 Re1 . . 71.7(3) ?
I1 C1 Re1 . . 123.6(2) ?
O3 C8 Re1 . . 177.3(5) ?
C1 C5 C4 . . 106.4(5) ?
C1 C5 Re1 . . 71.7(3) ?
C4 C5 Re1 . . 70.8(3) ?
C1 C5 H5 . . 126.7 ?
C4 C5 H5 . . 126.7 ?
Re1 C5 H5 . . 126.7 ?
C3 C4 C5 . . 108.6(5) ?
C3 C4 Re1 . . 72.1(3) ?
C5 C4 Re1 . . 72.7(3) ?
C3 C4 H4 . . 125.6 ?
C5 C4 H4 . . 125.6 ?
Re1 C4 H4 . . 125.6 ?
C4 C3 C2 . . 107.9(5) ?
C4 C3 Re1 . . 71.9(3) ?
C2 C3 Re1 . . 71.9(3) ?
C4 C3 H3 . . 126.0 ?
C2 C3 H3 . . 126.0 ?
Re1 C3 H3 . . 126.0 ?
C1 C2 C3 . . 107.3(5) ?
C1 C2 Re1 . . 72.4(3) ?
C3 C2 Re1 . . 71.7(3) ?
C1 C2 H2 . . 126.2 ?
C3 C2 H2 . . 126.2 ?
Re1 C2 H2 . . 126.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 C1 . 2.080(5) ?
Re1 C7 . 1.899(5) ?
Re1 C6 . 1.915(5) ?
Re1 C8 . 1.923(5) ?
Re1 C4 . 2.288(5) ?
Re1 C3 . 2.290(5) ?
Re1 C5 . 2.313(5) ?
Re1 C2 . 2.292(5) ?
Re1 C1 . 2.302(5) ?
O1 C6 . 1.139(6) ?
O2 C7 . 1.155(6) ?
O3 C8 . 1.142(6) ?
C1 C5 . 1.413(6) ?
C1 C2 . 1.416(7) ?
C5 C4 . 1.442(7) ?
C5 H5 . 1.0000 ?
C4 C3 . 1.415(8) ?
C4 H4 . 1.0000 ?
C3 C2 . 1.431(8) ?
C3 H3 . 1.0000 ?
C2 H2 . 1.0000 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 Re1 C1 C5 . . . . -152.2(3) ?
C6 Re1 C1 C5 . . . . 115.1(3) ?
C8 Re1 C1 C5 . . . . 20.3(5) ?
C4 Re1 C1 C5 . . . . -38.5(3) ?
C3 Re1 C1 C5 . . . . -80.4(3) ?
C2 Re1 C1 C5 . . . . -118.6(4) ?
C7 Re1 C1 C2 . . . . -33.7(4) ?
C6 Re1 C1 C2 . . . . -126.3(3) ?
C8 Re1 C1 C2 . . . . 138.9(3) ?
C4 Re1 C1 C2 . . . . 80.1(3) ?
C3 Re1 C1 C2 . . . . 38.2(3) ?
C5 Re1 C1 C2 . . . . 118.6(4) ?
C7 Re1 C1 I1 . . . . 87.2(3) ?
C6 Re1 C1 I1 . . . . -5.5(3) ?
C8 Re1 C1 I1 . . . . -100.2(3) ?
C4 Re1 C1 I1 . . . . -159.1(3) ?
C3 Re1 C1 I1 . . . . 159.0(3) ?
C5 Re1 C1 I1 . . . . -120.6(4) ?
C2 Re1 C1 I1 . . . . 120.8(4) ?
C2 C1 C5 C4 . . . . 0.3(6) ?
I1 C1 C5 C4 . . . . -178.0(3) ?
Re1 C1 C5 C4 . . . . 62.7(3) ?
C2 C1 C5 Re1 . . . . -62.4(3) ?
I1 C1 C5 Re1 . . . . 119.3(3) ?
C7 Re1 C5 C1 . . . . 64.6(6) ?
C6 Re1 C5 C1 . . . . -71.7(3) ?
C8 Re1 C5 C1 . . . . -166.4(3) ?
C4 Re1 C5 C1 . . . . 115.4(5) ?
C3 Re1 C5 C1 . . . . 78.4(3) ?
C2 Re1 C5 C1 . . . . 36.3(3) ?
C7 Re1 C5 C4 . . . . -50.8(6) ?
C6 Re1 C5 C4 . . . . 172.8(3) ?
C8 Re1 C5 C4 . . . . 78.2(3) ?
C3 Re1 C5 C4 . . . . -37.0(3) ?
C2 Re1 C5 C4 . . . . -79.1(3) ?
C1 Re1 C5 C4 . . . . -115.4(5) ?
C1 C5 C4 C3 . . . . 0.2(6) ?
Re1 C5 C4 C3 . . . . 63.5(4) ?
C1 C5 C4 Re1 . . . . -63.3(3) ?
C7 Re1 C4 C3 . . . . 40.9(4) ?
C6 Re1 C4 C3 . . . . -128.6(4) ?
C8 Re1 C4 C3 . . . . 134.9(3) ?
C5 Re1 C4 C3 . . . . -116.9(5) ?
C2 Re1 C4 C3 . . . . -37.7(3) ?
C1 Re1 C4 C3 . . . . -79.4(3) ?
C7 Re1 C4 C5 . . . . 157.9(3) ?
C6 Re1 C4 C5 . . . . -11.7(5) ?
C8 Re1 C4 C5 . . . . -108.2(3) ?
C3 Re1 C4 C5 . . . . 116.9(5) ?
C2 Re1 C4 C5 . . . . 79.2(3) ?
C1 Re1 C4 C5 . . . . 37.6(3) ?
C5 C4 C3 C2 . . . . -0.6(6) ?
Re1 C4 C3 C2 . . . . 63.3(4) ?
C5 C4 C3 Re1 . . . . -64.0(3) ?
C7 Re1 C3 C4 . . . . -147.9(3) ?
C6 Re1 C3 C4 . . . . 111.5(4) ?
C8 Re1 C3 C4 . . . . -53.8(4) ?
C5 Re1 C3 C4 . . . . 37.5(3) ?
C2 Re1 C3 C4 . . . . 116.5(5) ?
C1 Re1 C3 C4 . . . . 78.9(3) ?
C7 Re1 C3 C2 . . . . 95.6(3) ?
C6 Re1 C3 C2 . . . . -5.0(6) ?
C8 Re1 C3 C2 . . . . -170.3(3) ?
C4 Re1 C3 C2 . . . . -116.5(5) ?
C5 Re1 C3 C2 . . . . -79.0(3) ?
C1 Re1 C3 C2 . . . . -37.7(3) ?
C5 C1 C2 C3 . . . . -0.7(6) ?
I1 C1 C2 C3 . . . . 177.6(3) ?
Re1 C1 C2 C3 . . . . -63.7(4) ?
C5 C1 C2 Re1 . . . . 63.0(3) ?
I1 C1 C2 Re1 . . . . -118.7(3) ?
C4 C3 C2 C1 . . . . 0.8(6) ?
Re1 C3 C2 C1 . . . . 64.2(3) ?
C4 C3 C2 Re1 . . . . -63.3(4) ?
C7 Re1 C2 C1 . . . . 154.7(3) ?
C6 Re1 C2 C1 . . . . 61.7(4) ?
C8 Re1 C2 C1 . . . . -95.7(5) ?
C4 Re1 C2 C1 . . . . -78.4(3) ?
C3 Re1 C2 C1 . . . . -115.6(4) ?
C5 Re1 C2 C1 . . . . -36.1(3) ?
C7 Re1 C2 C3 . . . . -89.6(3) ?
C6 Re1 C2 C3 . . . . 177.3(3) ?
C8 Re1 C2 C3 . . . . 19.9(6) ?
C4 Re1 C2 C3 . . . . 37.3(3) ?
C5 Re1 C2 C3 . . . . 79.5(3) ?
C1 Re1 C2 C3 . . . . 115.6(4) ?
