#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003809.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_2003809
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1524
_journal_page_last     1526
_publ_section_title
;
[M~2~(CO)~10~(\m-dppp~e~)] [M = Cr, W; dppp~e~ = Ph~2~P(CH~2~)~5~PPh~2~]
;
_chemical_formula_sum     'C39 H30 Cr2 O10 P2'
_chemical_formula_weight     824.59
_symmetry_cell_setting     monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,-y,1/2+z'
    '-x,-y,-z'
    '-x,y,1/2-z'
    '1/2+x,1/2+y,z'
    '1/2+x,1/2-y,1/2+z'
    '1/2-x,1/2-y,-z'
    '1/2-x,1/2+y,1/2-z'
_cell_length_a     25.640(5)
_cell_length_b     8.4901(8)
_cell_length_c     17.662(2)
_cell_angle_alpha     90
_cell_angle_beta     94.22(1)
_cell_angle_gamma     90
_cell_volume     3834.3(9)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.428
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10.90
_cell_measurement_theta_max     18.26
_exptl_absorpt_coefficient_mu     0.69
_cell_measurement_temperature     298
_exptl_crystal_description     'block'
_exptl_crystal_size_max     0.55
_exptl_crystal_size_mid     0.50
_exptl_crystal_size_min     0.50
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'light yellow'
_chemical_compound_source     'evaporation from CH~2~Cl~2~/n-hexane'
_diffrn_measurement_device     'CAD-4'
_diffrn_measurement_method     '\q/2\q'
_exptl_absorpt_correction_type     'empirical'
_exptl_absorpt_correction_T_min     0.944
_exptl_absorpt_correction_T_max     0.999
_diffrn_reflns_number     3447
_reflns_number_total     3368
_reflns_number_observed     2764
_reflns_observed_criterion     I>2.0\s(I)
_diffrn_reflns_av_R_equivalents     ?
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_limit_h_min     -30
_diffrn_reflns_limit_h_max     30
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     3
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.034
_refine_ls_wR_factor_obs     0.029
_refine_ls_goodness_of_fit_obs     3.13
_refine_ls_number_reflns     2764
_refine_ls_number_parameters     241
_refine_ls_hydrogen_treatment     'noref'
_refine_ls_weighting_scheme     '1/\s^2^(F)'
_refine_ls_shift/esd_max     0.007
_refine_diff_density_max     0.22
_refine_diff_density_min     -0.32
_refine_ls_extinction_method     'secondary'
_refine_ls_extinction_coef     3.2(1)\mm
_atom_type_scat_source     'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Cr 0.35360(2) 0.23753(5) 0.20762(2) 3.28(2)
    P 0.39417(3) 0.05918(8) 0.12442(4) 2.73(3)
    O(1) 0.3102(1) -0.0142(3) 0.3068(1) 7.2(1)
    O(2) 0.25879(7) 0.2404(3) 0.0938(1) 5.4(1)
    O(3) 0.29949(9) 0.4785(3) 0.2979(1) 7.0(1)
    O(4) 0.41226(9) 0.5044(3) 0.1377(1) 6.2(1)
    O(5) 0.4444(1) 0.2544(3) 0.3244(1) 8.8(2)
    C(1) 0.3260(1) 0.0767(4) 0.2668(2) 4.5(2)
    C(2) 0.2943(1) 0.2380(3) 0.1352(1) 3.6(1)
    C(3) 0.3200(1) 0.3864(4) 0.2635(2) 4.5(1)
    C(4) 0.3882(1) 0.4039(3) 0.1601(2) 4.1(1)
    C(5) 0.4106(1) 0.2431(4) 0.2791(2) 4.9(2)
    C(6) 0.45610(9) -0.0283(3) 0.1617(1) 3.0(1)
    C(7) 0.45061(9) -0.1379(3) 0.2294(1) 3.0(1)
    C(8) .5 -0.2331(4) .25 3.1(2)
    C(1A) 0.35863(9) -0.1125(3) 0.0844(1) 2.9(1)
    C(2A) 0.3162(1) -0.1755(3) 0.1170(2) 4.1(1)
    C(3A) 0.2913(1) -0.3085(4) 0.0862(2) 5.3(2)
    C(4A) 0.3087(1) -0.3774(4) 0.0229(2) 5.6(2)
    C(5A) 0.3507(1) -0.3165(4) -0.0102(2) 5.2(2)
    C(6A) 0.3759(1) -0.1848(3) 0.0199(2) 4.0(1)
    C(1B) 0.4108(1) 0.1616(3) 0.0384(1) 3.0(1)
    C(2B) 0.3708(1) 0.1939(3) -0.0169(2) 3.7(1)
    C(3B) 0.3804(1) 0.2859(4) -0.0789(2) 4.8(2)
    C(4B) 0.4292(1) 0.3478(4) -0.0859(2) 5.0(2)
    C(5B) 0.4691(1) 0.3153(4) -0.0326(2) 4.8(2)
    C(6B) 0.4600(1) 0.2223(3) 0.0294(2) 3.9(2)
    H(6) 0.481 0.055 0.178 3.8
    H(6') 0.472 -0.086 0.123 3.8
    H(7) 0.443 -0.076 0.273 3.8
    H(7') 0.421 -0.207 0.217 3.8
    H(8) 0.511 -0.300 0.209 4.0
    H(2A) 0.303 -0.127 0.162 5.0
    H(3A) 0.262 -0.360 0.109 5.9
    H(4A) 0.293 -0.471 0.000 6.0
    H(5A) 0.362 -0.367 -0.057 5.7
    H(6A) 0.407 -0.141 -0.004 4.7
    H(2B) 0.336 0.149 -0.012 4.2
    H(3B) 0.352 0.309 -0.118 5.3
    H(4B) 0.435 0.412 -0.129 5.6
    H(5B) 0.503 0.363 -0.039 5.5
    H(6B) 0.488 0.201 0.068 4.5
_cod_database_code 2003809