#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/20/2202025.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_2202025
loop_
_publ_author_name
'Burger, Sylvain'
'Therrien, Bruno'
'Süss-Fink, Georg'
_publ_section_title
;
 Di-μ-iodo-bis[dicarbonylrhodium(I)]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i53
_journal_page_last               i54
_journal_paper_doi               10.1107/S1600536803005439
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Rh2 I2 (C1 O1)4]2'
_chemical_formula_moiety         'C4 I2 O4 Rh2'
_chemical_formula_sum            'C4 I2 O4 Rh2'
_chemical_formula_weight         571.66
_chemical_name_systematic
;
Di-μ-iodo-bis[dicarbonylrhodium(I)]
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.091(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4160(13)
_cell_length_b                   9.5890(10)
_cell_length_c                   11.3024(16)
_cell_measurement_reflns_used    6307
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.15
_cell_volume                     1014.7(2)
_computing_cell_refinement       'CELL in IPDS Software'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE in IPDS Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ oscillation'
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6101
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.309
_exptl_absorpt_correction_T_max  0.4577
_exptl_absorpt_correction_T_min  0.1266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.706
_refine_diff_density_min         -2.674
_refine_ls_extinction_coef       0.0052(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0530
_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)+(0.0974P)²+2.9244P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                1774
_reflns_number_total             1980
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6043.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2202025
_cod_database_fobs_code          2202025
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_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
_atom_site_type_symbol
C1 -0.0671(11) 0.1228(10) 0.2588(9) 0.025(2) Uani d . 1 . . C
C2 0.1481(10) 0.0689(10) 0.4197(9) 0.023(2) Uani d . 1 . . C
C3 -0.0004(11) 0.6917(11) 0.3562(9) 0.028(2) Uani d . 1 . . C
C4 0.2285(10) 0.6430(9) 0.5029(10) 0.026(2) Uani d . 1 . . C
O1 -0.1714(8) 0.0686(8) 0.2273(7) 0.0351(18) Uani d . 1 . . O
O2 0.1667(7) -0.0209(8) 0.4861(7) 0.0308(16) Uani d . 1 . . O
O3 -0.0874(8) 0.7743(8) 0.3476(6) 0.0334(17) Uani d . 1 . . O
O4 0.2806(9) 0.7013(8) 0.5849(7) 0.0372(18) Uani d . 1 . . O
Rh1 0.10268(7) 0.21200(7) 0.31263(6) 0.0186(3) Uani d . 1 . . Rh
Rh2 0.14210(7) 0.55721(7) 0.36825(6) 0.0206(3) Uani d . 1 . . Rh
I1 0.33573(6) 0.35428(6) 0.39488(5) 0.0222(3) Uani d . 1 . . I
I2 0.01971(6) 0.42736(6) 0.17457(5) 0.0229(3) Uani d . 1 . . I
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.030(5) 0.016(4) 0.030(5) 0.008(4) 0.009(4) -0.001(4)
C2 0.021(4) 0.024(5) 0.026(5) 0.004(3) 0.007(4) 0.001(4)
C3 0.029(5) 0.027(5) 0.028(5) 0.006(4) 0.004(4) -0.003(4)
C4 0.025(5) 0.018(4) 0.034(6) 0.007(3) 0.001(4) 0.001(4)
O1 0.030(4) 0.035(4) 0.039(4) -0.015(3) -0.003(3) 0.000(3)
O2 0.029(4) 0.026(4) 0.038(4) 0.005(3) 0.008(3) 0.007(3)
O3 0.039(4) 0.030(4) 0.030(4) 0.011(3) 0.000(3) -0.001(3)
O4 0.042(4) 0.037(4) 0.031(4) 0.002(3) -0.009(3) -0.001(3)
Rh1 0.0214(4) 0.0154(4) 0.0200(4) -0.0008(2) 0.0067(3) 0.0011(2)
Rh2 0.0237(4) 0.0155(4) 0.0228(5) 0.0020(2) 0.0039(3) -0.0001(3)
I1 0.0199(4) 0.0186(4) 0.0286(4) 0.00146(19) 0.0050(3) -0.0005(2)
I2 0.0274(4) 0.0195(4) 0.0216(4) -0.0007(2) 0.0023(3) 0.0020(2)
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 C1 Rh1 179.1(9) ?
O2 C2 Rh1 175.5(9) ?
O3 C3 Rh2 179.2(10) ?
O4 C4 Rh2 177.3(9) ?
C2 Rh1 C1 90.2(4) yes
C2 Rh1 I2 174.1(3) ?
C1 Rh1 I2 88.6(3) ?
C2 Rh1 I1 91.6(3) ?
C1 Rh1 I1 176.1(3) ?
I2 Rh1 I1 89.25(3) yes
C4 Rh2 C3 90.1(4) yes
C4 Rh2 I1 89.8(3) ?
C3 Rh2 I1 176.1(3) ?
C4 Rh2 I2 178.7(3) ?
C3 Rh2 I2 91.0(3) ?
I1 Rh2 I2 89.01(3) yes
Rh2 I1 Rh1 78.82(3) yes
Rh1 I2 Rh2 78.84(3) yes
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
C1 O1 . 1.134(12) ?
C1 Rh1 . 1.858(10) ?
C2 O2 . 1.144(12) ?
C2 Rh1 . 1.849(9) ?
C3 O3 . 1.136(12) ?
C3 Rh2 . 1.856(10) ?
C4 O4 . 1.147(13) ?
C4 Rh2 . 1.842(10) ?
Rh1 I2 . 2.6554(9) yes
Rh1 I1 . 2.6661(9) yes
Rh2 I1 . 2.6617(9) yes
Rh2 I2 . 2.6712(10) yes
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
O2 C2 Rh1 C1 -29(11)
O2 C2 Rh1 I2 50(13)
O2 C2 Rh1 I1 147(11)
O1 C1 Rh1 C2 7E1(6)
O1 C1 Rh1 I2 -11E1(6)
O1 C1 Rh1 I1 -5E1(6)
O4 C4 Rh2 C3 -4E1(2)
O4 C4 Rh2 I1 15E1(2)
O4 C4 Rh2 I2 169(11)
O3 C3 Rh2 C4 13E1(7)
O3 C3 Rh2 I1 -15E1(7)
O3 C3 Rh2 I2 -6E1(7)
C4 Rh2 I1 Rh1 143.7(3)
C3 Rh2 I1 Rh1 55(5)
I2 Rh2 I1 Rh1 -35.83(3)
C2 Rh1 I1 Rh2 -138.1(3)
C1 Rh1 I1 Rh2 -21(5)
I2 Rh1 I1 Rh2 36.08(3)
C2 Rh1 I2 Rh2 62(3)
C1 Rh1 I2 Rh2 140.8(3)
I1 Rh1 I2 Rh2 -35.93(3)
C4 Rh2 I2 Rh1 16(15)
C3 Rh2 I2 Rh1 -140.1(3)
I1 Rh2 I2 Rh1 36.00(3)
