#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/59/2205935.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_2205935
loop_
_publ_author_name
'Liwporncharoenvong, Teerayuth'
'Luck, Rudy L.'
_publ_section_title
;
 Tetrakis(μ-4-chlorophenoxyacetato-κ²O,O')dimolybdenum(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1191
_journal_page_last               m1193
_journal_paper_doi               10.1107/S1600536805015795
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mo2 (C8 H6 Cl O3)4]'
_chemical_formula_moiety         'C32 H24 Cl4 Mo2 O12'
_chemical_formula_sum            'C32 H24 Cl4 Mo2 O12'
_chemical_formula_weight         934.19
_chemical_name_systematic
;
Tetrakis(μ-4-chlorophenoxyacetato-κ²O,O')dimolybdenum(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.950(10)
_cell_angle_beta                 101.740(10)
_cell_angle_gamma                100.640(10)
_cell_formula_units_Z            1
_cell_length_a                   5.6680(10)
_cell_length_b                   11.5490(10)
_cell_length_c                   13.743(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     863.3(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled ω/2θ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3374
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_correction_T_min  0.8558
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0257P)²+0.59P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                2657
_reflns_number_total             3036
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl6166.cif
_cod_data_source_block           I
_cod_database_code               2205935
_cod_database_fobs_code          2205935
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_occupancy
_atom_site_type_symbol
C1 0.3199(5) 0.1942(2) -0.0341(2) 0.0334(6) Uani d 1 C
C2 0.4872(6) 0.3051(3) -0.0510(3) 0.0422(8) Uani d 1 C
C3 0.7827(5) 0.3718(3) -0.1468(2) 0.0364(7) Uani d 1 C
C4 0.7985(7) 0.4885(3) -0.1170(3) 0.0505(9) Uani d 1 C
C5 0.9518(7) 0.5762(3) -0.1528(3) 0.0588(10) Uani d 1 C
C6 1.0877(6) 0.5472(3) -0.2171(3) 0.0492(8) Uani d 1 C
C7 1.0712(7) 0.4314(3) -0.2489(3) 0.0547(9) Uani d 1 C
C8 0.9188(7) 0.3437(3) -0.2135(3) 0.0491(8) Uani d 1 C
C9 -0.1150(6) -0.0730(3) -0.1957(2) 0.0381(7) Uani d 1 C
C10 -0.1788(8) -0.1210(3) -0.3041(3) 0.0518(9) Uani d 1 C
C11 -0.0945(6) 0.0535(3) -0.3872(2) 0.0434(7) Uani d 1 C
C12 0.1502(6) 0.0770(3) -0.3399(3) 0.0490(8) Uani d 1 C
C13 0.3061(8) 0.1723(4) -0.3645(3) 0.0600(10) Uani d 1 C
C14 0.2193(8) 0.2435(3) -0.4344(3) 0.0637(11) Uani d 1 C
C15 -0.0253(9) 0.2221(4) -0.4813(3) 0.0626(11) Uani d 1 C
C16 -0.1819(8) 0.1271(4) -0.4582(3) 0.0535(9) Uani d 1 C
O4 -0.2364(4) -0.00369(18) -0.16549(15) 0.0382(5) Uani d 1 O
O5 0.0604(4) -0.10905(18) -0.13974(15) 0.0378(5) Uani d 1 O
O6 -0.2654(4) -0.0395(2) -0.37040(16) 0.0515(6) Uani d 1 O
O1 0.1003(3) 0.20143(17) -0.03518(15) 0.0357(5) Uani d 1 O
O2 0.4019(3) 0.09980(17) -0.01690(15) 0.0343(4) Uani d 1 O
O3 0.6387(4) 0.27830(18) -0.11428(17) 0.0444(5) Uani d 1 O
Cl1 1.2911(2) 0.65818(10) -0.25803(10) 0.0864(4) Uani d 1 Cl
Cl2 0.4170(3) 0.36302(12) -0.46626(13) 0.1121(5) Uani d 1 Cl
Mo1 -0.14071(4) 0.04903(2) -0.011244(19) 0.02837(9) Uani d 1 Mo
H4 0.730(7) 0.507(3) -0.076(3) 0.058(12) Uiso d 1 H
H5 0.961(8) 0.646(4) -0.135(3) 0.080(14) Uiso d 1 H
H7 1.175(7) 0.416(3) -0.293(3) 0.070(12) Uiso d 1 H
H8 0.906(6) 0.273(3) -0.232(3) 0.047(10) Uiso d 1 H
H12 0.213(6) 0.026(3) -0.294(3) 0.048(10) Uiso d 1 H
H13 0.458(8) 0.186(3) -0.332(3) 0.062(12) Uiso d 1 H
H14 -0.094(8) 0.274(4) -0.524(3) 0.075(13) Uiso d 1 H
H15 -0.334(8) 0.110(4) -0.488(3) 0.069(13) Uiso d 1 H
H2A 0.583(6) 0.341(3) 0.015(3) 0.045(9) Uiso d 1 H
H2B 0.399(7) 0.358(3) -0.079(3) 0.053(10) Uiso d 1 H
H10A -0.309(7) -0.186(3) -0.312(3) 0.053(10) Uiso d 1 H
H10B -0.036(7) -0.148(3) -0.321(3) 0.058(11) Uiso d 1 H
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 3 -2
2 -1 5
2 3 -2
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
O1 C1 O2 . . 122.9(3)
O1 C1 C2 . . 116.5(3)
O2 C1 C2 . . 120.6(2)
O3 C2 C1 . . 109.8(3)
O3 C2 H2A . . 112.1(19)
C1 C2 H2A . . 107.4(19)
O3 C2 H2B . . 109(2)
C1 C2 H2B . . 111(2)
H2A C2 H2B . . 107(3)
O3 C3 C4 . . 124.5(3)
O3 C3 C8 . . 116.1(3)
C4 C3 C8 . . 119.4(3)
C3 C4 C5 . . 120.1(3)
C3 C4 H4 . . 121(3)
C5 C4 H4 . . 118(3)
C6 C5 C4 . . 119.9(4)
C6 C5 H5 . . 120(3)
C4 C5 H5 . . 120(3)
C5 C6 C7 . . 120.7(3)
C5 C6 Cl1 . . 119.7(3)
C7 C6 Cl1 . . 119.6(3)
C6 C7 C8 . . 119.6(3)
C6 C7 H7 . . 117(2)
C8 C7 H7 . . 123(2)
C7 C8 C3 . . 120.2(3)
C7 C8 H8 . . 121(2)
C3 C8 H8 . . 119(2)
O4 C9 O5 . . 123.7(3)
O4 C9 C10 . . 120.1(3)
O5 C9 C10 . . 116.1(3)
O6 C10 C9 . . 113.0(3)
O6 C10 H10A . . 106(2)
C9 C10 H10A . . 108(2)
O6 C10 H10B . . 112(2)
C9 C10 H10B . . 109(2)
H10A C10 H10B . . 109(3)
O6 C11 C12 . . 124.9(3)
O6 C11 C16 . . 115.4(3)
C12 C11 C16 . . 119.7(3)
C13 C12 C11 . . 119.6(4)
C13 C12 H12 . . 120(2)
C11 C12 H12 . . 121(2)
C14 C13 C12 . . 120.3(4)
C14 C13 H13 . . 122(3)
C12 C13 H13 . . 117(3)
C13 C14 C15 . . 120.9(4)
C13 C14 Cl2 . . 120.2(4)
C15 C14 Cl2 . . 118.9(3)
C16 C15 C14 . . 119.5(4)
C16 C15 H14 . . 118(3)
C14 C15 H14 . . 123(3)
C15 C16 C11 . . 120.1(4)
C15 C16 H15 . . 122(3)
C11 C16 H15 . . 118(3)
C9 O4 Mo1 . . 116.22(19)
C9 O5 Mo1 . 2 116.47(19)
C11 O6 C10 . . 116.8(3)
C1 O1 Mo1 . . 118.00(18)
C1 O2 Mo1 . 2 115.71(17)
C3 O3 C2 . . 117.1(2)
O5 Mo1 O1 2 . 87.74(8)
O5 Mo1 Mo1 2 2 92.03(6)
O1 Mo1 Mo1 . 2 92.07(5)
O5 Mo1 O4 2 . 176.38(8)
O1 Mo1 O4 . . 91.45(8)
Mo1 Mo1 O4 2 . 91.52(6)
O5 Mo1 O2 2 2 90.34(8)
O1 Mo1 O2 . 2 176.22(7)
Mo1 Mo1 O2 2 2 91.25(5)
O4 Mo1 O2 . 2 90.27(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.260(3)
C1 O2 . 1.273(3)
C1 C2 . 1.502(4)
C2 O3 . 1.405(4)
C2 H2A . 0.99(3)
C2 H2B . 0.91(4)
C3 O3 . 1.374(3)
C3 C4 . 1.377(5)
C3 C8 . 1.379(4)
C4 C5 . 1.380(5)
C4 H4 . 0.80(4)
C5 C6 . 1.356(5)
C5 H5 . 0.83(4)
C6 C7 . 1.373(5)
C6 Cl1 . 1.748(3)
C7 C8 . 1.375(5)
C7 H7 . 0.96(4)
C8 H8 . 0.84(3)
C9 O4 . 1.258(4)
C9 O5 . 1.272(4)
C9 C10 . 1.519(5)
C10 O6 . 1.415(4)
C10 H10A . 0.94(4)
C10 H10B . 0.98(4)
C11 O6 . 1.367(4)
C11 C12 . 1.379(5)
C11 C16 . 1.391(5)
C12 C13 . 1.376(5)
C12 H12 . 0.93(3)
C13 C14 . 1.360(6)
C13 H13 . 0.87(4)
C14 C15 . 1.378(6)
C14 Cl2 . 1.739(4)
C15 C16 . 1.368(6)
C15 H14 . 0.94(4)
C16 H15 . 0.86(4)
O4 Mo1 . 2.117(2)
O5 Mo1 2 2.096(2)
O1 Mo1 . 2.0991(19)
O2 Mo1 2 2.1529(19)
Mo1 O5 2 2.096(2)
Mo1 Mo1 2 2.1007(5)
Mo1 O2 2 2.1529(19)
