#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003809.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_2003809
loop_
_publ_author_name
'Ueng, C.-H.'
'Shih, G.-Y.'
_publ_section_title
;
 [<i>M</i>~2~(CO)~10~(\m-dppp~e~)] [<i>M</i> = Cr, W; dppp~e~ =
 Ph~2~P(CH~2~)~5~PPh~2~]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1524
_journal_page_last               1526
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C39 H30 Cr2 O10 P2'
_chemical_formula_weight         824.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.640(5)
_cell_length_b                   8.4901(8)
_cell_length_c                   17.662(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18.26
_cell_measurement_theta_min      10.90
_cell_volume                     3834.3(9)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3447
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       3.2(1)\mm
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   3.13
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2764
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/\s^2^(F)
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          2764
_reflns_number_total             3368
_reflns_observed_criterion       I>2.0\s(I)
_[local]_cod_data_source_file    mu1146.cif
_[local]_cod_data_source_block   I
_cod_database_code               2003809
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr 0.35360(2) 0.23753(5) 0.20762(2)
P 0.39417(3) 0.05918(8) 0.12442(4)
O(1) 0.31020(10) -0.0142(3) 0.30680(10)
O(2) 0.25879(7) 0.2404(3) 0.09380(10)
O(3) 0.29949(9) 0.4785(3) 0.29790(10)
O(4) 0.41226(9) 0.5044(3) 0.13770(10)
O(5) 0.44440(10) 0.2544(3) 0.32440(10)
C(1) 0.32600(10) 0.0767(4) 0.2668(2)
C(2) 0.29430(10) 0.2380(3) 0.13520(10)
C(3) 0.32000(10) 0.3864(4) 0.2635(2)
C(4) 0.38820(10) 0.4039(3) 0.1601(2)
C(5) 0.41060(10) 0.2431(4) 0.2791(2)
C(6) 0.45610(9) -0.0283(3) 0.16170(10)
C(7) 0.45061(9) -0.1379(3) 0.22940(10)
C(8) .5 -0.2331(4) .25
C(1A) 0.35863(9) -0.1125(3) 0.08440(10)
C(2A) 0.31620(10) -0.1755(3) 0.1170(2)
C(3A) 0.29130(10) -0.3085(4) 0.0862(2)
C(4A) 0.30870(10) -0.3774(4) 0.0229(2)
C(5A) 0.35070(10) -0.3165(4) -0.0102(2)
C(6A) 0.37590(10) -0.1848(3) 0.0199(2)
C(1B) 0.41080(10) 0.1616(3) 0.03840(10)
C(2B) 0.37080(10) 0.1939(3) -0.0169(2)
C(3B) 0.38040(10) 0.2859(4) -0.0789(2)
C(4B) 0.42920(10) 0.3478(4) -0.0859(2)
C(5B) 0.46910(10) 0.3153(4) -0.0326(2)
C(6B) 0.46000(10) 0.2223(3) 0.0294(2)
H(6) 0.481 0.055 0.178
H(6') 0.472 -0.086 0.123
H(7) 0.443 -0.076 0.273
H(7') 0.421 -0.207 0.217
H(8) 0.511 -0.300 0.209
H(2A) 0.303 -0.127 0.162
H(3A) 0.262 -0.360 0.109
H(4A) 0.293 -0.471 0.000
H(5A) 0.362 -0.367 -0.057
H(6A) 0.407 -0.141 -0.004
H(2B) 0.336 0.149 -0.012
H(3B) 0.352 0.309 -0.118
H(4B) 0.435 0.412 -0.129
H(5B) 0.503 0.363 -0.039
H(6B) 0.488 0.201 0.068
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
P Cr C(1) 94.56(9) yes
P Cr C(2) 87.16(8) yes
P Cr C(3) 174.41(9) yes
P Cr C(4) 87.77(9) yes
P Cr C(5) 94.44(9) yes
C(1) Cr C(2) 93.40(10) yes
C(1) Cr C(3) 89.50(10) yes
C(1) Cr C(4) 171.90(10) yes
C(1) Cr C(5) 87.20(10) yes
C(2) Cr C(3) 88.70(10) yes
C(2) Cr C(4) 94.40(10) yes
C(2) Cr C(5) 178.20(10) yes
C(3) Cr C(4) 88.80(10) yes
C(3) Cr C(5) 89.60(10) yes
C(4) Cr C(5) 84.90(10) yes
Cr P C(6) 116.08(8) no
Cr P C(1A) 120.82(8) no
Cr P C(1B) 110.30(8) no
C(6) P C(1A) 102.08(11) no
C(6) P C(1B) 104.01(11) no
C(1A) P C(1B) 101.40(11) no
Cr C(1) O(1) 175.2(3) no
Cr C(2) O(2) 178.3(2) no
Cr C(3) O(3) 179.7(3) no
Cr C(4) O(4) 173.4(3) no
Cr C(5) O(5) 176.1(3) no
P C(6) C(7) 113.60(16) no
P C(6) H(6) 109.56(19) no
P C(6) H(6') 110.56(17) no
C(7) C(6) H(6) 107.7(2) no
C(7) C(6) H(6') 108.7(2) no
H(6) C(6) H(6') 106.4(2) no
C(7) C(8) H(8)a 101.50(9) no
C(7)a C(8) H(8) 101.50(9) no
C(7)a C(8) H(8)a 114.64(9) no
H(8) C(8) H(8)a 109.0(3) no
P C(1A) C(2A) 122.2(2) no
P C(1A) C(6A) 119.1(2) no
C(2A) C(1A) C(6A) 118.7(2) no
C(1A) C(2A) C(3A) 120.5(3) no
C(1A) C(2A) H(2A) 120.2(3) no
C(3A) C(2A) H(2A) 119.4(3) no
C(2A) C(3A) C(4A) 120.1(3) no
C(2A) C(3A) H(3A) 123.3(3) no
C(4A) C(3A) H(3A) 116.6(3) no
C(3A) C(4A) C(5A) 120.2(3) no
C(3A) C(4A) H(4A) 122.6(4) no
C(5A) C(4A) H(4A) 117.2(4) no
C(4A) C(5A) C(6A) 120.3(3) no
C(4A) C(5A) H(5A) 118.5(3) no
C(6A) C(5A) H(5A) 121.2(3) no
C(1A) C(6A) C(5A) 120.2(3) no
C(1A) C(6A) H(6A) 119.3(3) no
C(5A) C(6A) H(6A) 120.4(3) no
P C(1B) C(2B) 118.14(19) no
P C(1B) C(6B) 122.90(19) no
C(2B) C(1B) C(6B) 118.6(2) no
C(1B) C(2B) C(3B) 120.2(3) no
C(1B) C(2B) H(2B) 119.3(3) no
C(3B) C(2B) H(2B) 120.6(3) no
C(2B) C(3B) C(4B) 120.4(3) no
C(2B) C(3B) H(3B) 119.7(3) no
C(4B) C(3B) H(3B) 119.9(3) no
C(3B) C(4B) C(5B) 120.1(3) no
C(6) C(7) C(8) 112.77(18) no
C(6) C(7) H(7) 109.2(2) no
C(6) C(7) H(7') 107.8(2) no
C(8) C(7) H(7) 108.77(19) no
C(8) C(7) H(7') 110.6(2) no
H(7) C(7) H(7') 107.6(2) no
C(7) C(8) C(7)a 115.9(3) no
C(7) C(8) H(8) 114.64(9) no
C(3B) C(4B) H(4B) 118.5(3) no
C(5B) C(4B) H(4B) 121.3(4) no
C(4B) C(5B) C(6B) 120.0(3) no
C(4B) C(5B) H(5B) 118.4(3) no
C(6B) C(5B) H(5B) 121.6(3) no
C(1B) C(6B) C(5B) 120.7(3) no
C(1B) C(6B) H(6B) 119.2(3) no
C(5B) C(6B) H(6B) 120.1(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr P 2.3998(8) yes
Cr C(1) 1.888(3) yes
Cr C(2) 1.913(3) yes
Cr C(3) 1.854(3) yes
Cr C(4) 1.896(3) yes
Cr C(5) 1.859(3) yes
P C(6) 1.831(2) no
P C(1A) 1.833(3) no
P C(1B) 1.829(2) no
O(1) C(1) 1.140(4) no
O(2) C(2) 1.126(3) no
O(3) C(3) 1.142(4) no
O(4) C(4) 1.141(4) no
O(5) C(5) 1.139(4) no
C(6) C(7) 1.530(3) no
C(6) H(6) 0.978(2) no
C(6) H(6') 0.959(2) no
C(7) C(8) 1.524(3) no
C(7) H(7) 0.960(2) no
C(7) H(7') 0.962(2) no
C(8) C(7)a 1.524(3) no
C(8) H(8) 0.974(2) no
C(8) H(8)a 0.974(2) no
C(1A) C(2A) 1.376(4) no
C(1A) C(6A) 1.395(4) no
C(2A) C(3A) 1.389(4) no
C(2A) H(2A) 0.974(3) no
C(3A) C(4A) 1.365(5) no
C(3A) H(3A) 0.979(3) no
C(4A) C(5A) 1.366(5) no
C(4A) H(4A) 0.966(3) no
C(5A) C(6A) 1.378(4) no
C(5A) H(5A) 0.986(3) no
C(6A) H(6A) 0.992(3) no
C(1B) C(2B) 1.390(4) no
C(1B) C(6B) 1.382(4) no
C(2B) C(3B) 1.381(4) no
C(2B) H(2B) 0.991(3) no
C(3B) C(4B) 1.371(5) no
C(3B) H(3B) 0.986(3) no
C(4B) C(5B) 1.366(5) no
C(4B) H(4B) 0.951(3) no
C(5B) C(6B) 1.385(4) no
C(5B) H(5B) 0.974(3) no
C(6B) H(6B) 0.969(3) no
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
_geom_torsion_publ_flag
C(3) Cr P C(1A) -90.1(10) yes
C(3) Cr P C(1B) 27.6(10) yes
C(3) Cr P C(6) 145.6(10) yes
Cr P C(6) C(7) 65.60(10) yes
P C(6) C(7) C(8) 169.1(2) yes
C(6) C(7) C(8) C(7') 59.0(2) yes