#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/79/2207967.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_2207967
loop_
_publ_author_name
'Liles, David C'
'Lotz, Simon'
_publ_section_title
;
 μ-Furan-2,5-diylbis(methoxycarbene)-bis[pentacarbonylchromium(0)]
;
_journal_coeditor_code           BD6018
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m331
_journal_page_last               m334
_journal_paper_doi               10.1107/S1600536806001413
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cr2 (C8 H8 O3) (C O)10]'
_chemical_formula_moiety         'C18 H8 Cr2 O13'
_chemical_formula_sum            'C18 H8 Cr2 O13'
_chemical_formula_weight         536.24
_chemical_name_systematic
;
μ-Furan-2,5-diylbis(methoxycarbene)-bis[pentacarbonylchromium(0)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.4540(10)
_cell_angle_beta                 93.9650(10)
_cell_angle_gamma                100.7850(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3656(4)
_cell_length_b                   13.5100(10)
_cell_length_c                   13.9374(10)
_cell_measurement_reflns_used    3938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.180
_cell_measurement_theta_min      2.824
_cell_volume                     1057.31(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and POV-Ray (Carson or Cason,
2004)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement
;
SHELXTL and SHELXL97 (Sheldrick, 1997)
;
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6293
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'dark purple '
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0356
_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)+(0.0574P)²+0.3404P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                3678
_reflns_number_total             4304
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bd6018.cif
_cod_data_source_block           2
_cod_database_code               2207967
_cod_database_fobs_code          2207967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_type_symbol
Cr1 0.29956(5) 0.20836(3) 0.51739(2) 0.03463(11) Uani d . 1 Cr
Cr2 0.67465(5) 0.32466(3) 0.06521(3) 0.03853(12) Uani d . 1 Cr
O1 0.4580(2) 0.23429(12) 0.22910(11) 0.0384(3) Uani d . 1 O
C1 0.3563(3) 0.19417(17) 0.29486(16) 0.0355(4) Uani d . 1 C
C2 0.2130(3) 0.09374(18) 0.23113(17) 0.0411(5) Uani d . 1 C
H2 0.1223 0.0490 0.2546 0.049 Uiso calc R 1 H
C3 0.2281(4) 0.07092(18) 0.12493(17) 0.0431(5) Uani d . 1 C
H3 0.1500 0.0083 0.0646 0.052 Uiso calc R 1 H
C4 0.3794(3) 0.15820(18) 0.12650(16) 0.0386(4) Uani d . 1 C
C5 0.4231(3) 0.25909(16) 0.40971(16) 0.0349(4) Uani d . 1 C
O2 0.5706(2) 0.34941(12) 0.42359(12) 0.0432(3) Uani d . 1 O
C6 0.6861(4) 0.43030(19) 0.52721(19) 0.0508(6) Uani d . 1 C
H61 0.7718 0.4933 0.5212 0.061 Uiso calc R 1 H
H62 0.7792 0.3968 0.5551 0.061 Uiso calc R 1 H
H63 0.5844 0.4548 0.5745 0.061 Uiso calc R 1 H
C7 0.4655(3) 0.18138(18) 0.04081(16) 0.0391(4) Uani d . 1 C
O3 0.3691(3) 0.08970(13) -0.04718(12) 0.0505(4) Uani d . 1 O
C8 0.3995(4) 0.0801(2) -0.15147(18) 0.0566(6) Uani d . 1 C
H81 0.3468 0.0035 -0.2031 0.068 Uiso calc R 1 H
H82 0.5510 0.1043 -0.1520 0.068 Uiso calc R 1 H
H83 0.3211 0.1261 -0.1691 0.068 Uiso calc R 1 H
C11 0.3590(3) 0.0672(2) 0.43420(19) 0.0434(5) Uani d . 1 C
O11 0.3989(3) -0.01625(15) 0.38455(15) 0.0613(5) Uani d . 1 O
C12 0.0181(4) 0.16840(19) 0.43915(18) 0.0443(5) Uani d . 1 C
O12 -0.1545(3) 0.14766(18) 0.39652(16) 0.0683(5) Uani d . 1 O
C13 0.2395(3) 0.3488(2) 0.59944(19) 0.0459(5) Uani d . 1 C
O13 0.1902(3) 0.43012(17) 0.64594(18) 0.0727(6) Uani d . 1 O
C14 0.5736(4) 0.2495(2) 0.60768(19) 0.0466(5) Uani d . 1 C
O14 0.7294(3) 0.26949(18) 0.66319(18) 0.0727(6) Uani d . 1 O
C15 0.1765(4) 0.1510(2) 0.6093(2) 0.0497(5) Uani d . 1 C
O15 0.1020(3) 0.1155(2) 0.66350(18) 0.0755(6) Uani d . 1 O
C21 0.8382(4) 0.3236(2) 0.1858(2) 0.0503(5) Uani d . 1 C
O21 0.9431(3) 0.3260(2) 0.25620(17) 0.0749(6) Uani d . 1 O
C22 0.4821(4) 0.40083(19) 0.15152(19) 0.0451(5) Uani d . 1 C
O22 0.3665(3) 0.44628(17) 0.20060(17) 0.0667(5) Uani d . 1 O
C23 0.5383(4) 0.3391(2) -0.0523(2) 0.0532(6) Uani d . 1 C
O23 0.4658(4) 0.3539(2) -0.12079(19) 0.0834(7) Uani d . 1 O
O24 0.9861(4) 0.2112(2) -0.0726(2) 0.0856(7) Uani d . 1 O
C24 0.8665(4) 0.2520(2) -0.0222(2) 0.0535(6) Uani d . 1 C
C25 0.8652(4) 0.4664(2) 0.1014(2) 0.0518(6) Uani d . 1 C
O25 0.9776(4) 0.55067(18) 0.12234(19) 0.0789(6) Uani d . 1 O
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'
Cr Cr 0.3209 0.6236 '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
C12 Cr1 C15 88.04(10) ?
C12 Cr1 C13 86.23(10) ?
C15 Cr1 C13 90.41(11) ?
C12 Cr1 C11 93.51(9) ?
C15 Cr1 C11 89.78(10) ?
C13 Cr1 C11 179.67(10) ?
C12 Cr1 C14 174.88(10) ?
C15 Cr1 C14 87.29(10) ?
C13 Cr1 C14 91.72(10) ?
C11 Cr1 C14 88.56(10) ?
C12 Cr1 C5 89.79(9) ?
C15 Cr1 C5 175.92(9) ?
C13 Cr1 C5 92.89(9) ?
C11 Cr1 C5 86.90(9) ?
C14 Cr1 C5 95.00(9) ?
C24 Cr2 C23 89.41(11) ?
C24 Cr2 C25 89.97(11) ?
C23 Cr2 C25 87.06(11) ?
C24 Cr2 C22 178.39(10) ?
C23 Cr2 C22 89.37(10) ?
C25 Cr2 C22 88.91(10) ?
C24 Cr2 C21 89.13(11) ?
C23 Cr2 C21 173.63(11) ?
C25 Cr2 C21 86.74(11) ?
C22 Cr2 C21 91.96(10) ?
C24 Cr2 C7 94.66(10) ?
C23 Cr2 C7 95.80(10) ?
C25 Cr2 C7 174.57(9) ?
C22 Cr2 C7 86.52(9) ?
C21 Cr2 C7 90.50(9) ?
C4 O1 C1 107.61(15) y
C2 C1 O1 108.02(18) y
C2 C1 C5 134.18(19) ?
O1 C1 C5 117.75(17) ?
C1 C2 C3 107.76(19) y
C1 C2 H2 126.1 ?
C3 C2 H2 126.1 ?
C4 C3 C2 106.90(19) y
C4 C3 H3 126.6 ?
C2 C3 H3 126.6 ?
O1 C4 C3 109.70(18) y
O1 C4 C7 118.00(18) ?
C3 C4 C7 132.3(2) ?
O2 C5 C1 106.23(16) y
O2 C5 Cr1 131.04(15) y
C1 C5 Cr1 122.72(14) y
C5 O2 C6 122.44(17) ?
O2 C6 H61 109.5 ?
O2 C6 H62 109.5 ?
H61 C6 H62 109.5 ?
O2 C6 H63 109.5 ?
H61 C6 H63 109.5 ?
H62 C6 H63 109.5 ?
O3 C7 C4 103.18(18) y
O3 C7 Cr2 132.66(15) y
C4 C7 Cr2 124.14(15) y
C7 O3 C8 121.51(19) ?
O3 C8 H81 109.5 ?
O3 C8 H82 109.5 ?
H81 C8 H82 109.5 ?
O3 C8 H83 109.5 ?
H81 C8 H83 109.5 ?
H82 C8 H83 109.5 ?
O11 C11 Cr1 178.6(2) ?
O12 C12 Cr1 176.6(2) ?
O13 C13 Cr1 175.7(2) ?
O14 C14 Cr1 175.9(2) ?
O15 C15 Cr1 179.3(3) ?
O21 C21 Cr2 176.7(2) ?
O22 C22 Cr2 178.4(2) ?
O23 C23 Cr2 175.7(2) ?
O24 C24 Cr2 178.0(3) ?
O25 C25 Cr2 179.5(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 C12 1.890(2) y
Cr1 C15 1.894(2) y
Cr1 C13 1.894(2) y
Cr1 C11 1.904(2) y
Cr1 C14 1.921(2) y
Cr1 C5 2.038(2) y
Cr2 C24 1.898(2) y
Cr2 C23 1.899(3) y
Cr2 C25 1.907(3) y
Cr2 C22 1.913(2) y
Cr2 C21 1.921(3) y
Cr2 C7 2.016(2) y
O1 C4 1.358(2) y
O1 C1 1.384(2) y
C1 C2 1.374(3) y
C1 C5 1.455(3) y
C2 C3 1.396(3) y
C2 H2 0.9300 ?
C3 C4 1.367(3) y
C3 H3 0.9300 ?
C4 C7 1.470(3) y
C5 O2 1.326(2) y
O2 C6 1.438(3) y
C6 H61 0.9600 ?
C6 H62 0.9600 ?
C6 H63 0.9600 ?
C7 O3 1.330(3) y
O3 C8 1.435(3) y
C8 H81 0.9600 ?
C8 H82 0.9600 ?
C8 H83 0.9600 ?
C11 O11 1.140(3) ?
C12 O12 1.138(3) ?
C13 O13 1.138(3) ?
C14 O14 1.130(3) ?
C15 O15 1.136(3) ?
C21 O21 1.133(3) ?
C22 O22 1.130(3) ?
C23 O23 1.138(3) ?
O24 C24 1.135(3) ?
C25 O25 1.134(3) ?
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
C4 O1 C1 C2 -0.9(2)
C4 O1 C1 C5 176.76(17)
O1 C1 C2 C3 0.7(2)
C5 C1 C2 C3 -176.4(2)
C1 C2 C3 C4 -0.3(3)
C1 O1 C4 C3 0.7(2)
C1 O1 C4 C7 -179.20(17)
C2 C3 C4 O1 -0.3(2)
C2 C3 C4 C7 179.6(2)
C2 C1 C5 O2 179.2(2)
O1 C1 C5 O2 2.3(2)
C2 C1 C5 Cr1 -0.4(3)
O1 C1 C5 Cr1 -177.22(13)
C12 Cr1 C5 O2 136.22(19)
C13 Cr1 C5 O2 50.01(19)
C11 Cr1 C5 O2 -130.25(19)
C14 Cr1 C5 O2 -41.97(19)
C12 Cr1 C5 C1 -44.33(17)
C13 Cr1 C5 C1 -130.54(16)
C11 Cr1 C5 C1 49.20(16)
C14 Cr1 C5 C1 137.48(16)
C1 C5 O2 C6 -175.51(19)
Cr1 C5 O2 C6 4.0(3)
O1 C4 C7 O3 175.94(17)
C3 C4 C7 O3 -3.9(3)
O1 C4 C7 Cr2 -5.2(3)
C3 C4 C7 Cr2 174.91(19)
C24 Cr2 C7 O3 -49.6(2)
C23 Cr2 C7 O3 40.3(2)
C22 Cr2 C7 O3 129.3(2)
C21 Cr2 C7 O3 -138.8(2)
