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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001817.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_2001817
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 803
_journal_page_last 805
_publ_section_title
;
{N^2^-[2,2-Bis(diphenylphosphino)ethyl]-N^1^,N^1^-dimethylethane-1,2-diamine}-
1\k^2^P,P':2\k^2^N^1^,N^2^-tetracarbonyl-1\k^4^C-dichloro-2\k^2^Cl-
molybdenumzinc(II), a Bimetal Complex with a Hetero-Bifunctional Ligand.
;
loop_
_publ_author_name
'Fl\"orke, Ulrich'
'Haupt, Hans-J\"urgen'
_chemical_name_systematic
;
{N^2^-[2,2-Bis(diphenylphosphino)ethyl]-N^1^,N^1^-dimethylethane-1,2-diamine}-
1\k^2^P,P':2\k^2^N^1^,N^2^-tetracarbonyl-1\k^4^C-dichloro-2\k^2^Cl-
molybdenumzinc(II)
;
_chemical_formula_sum 'C34 H34 Cl2 Mo1 N2 O4 P2 Zn1'
_chemical_formula_weight 828.8
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_cell_length_a 12.274(2)
_cell_length_b 14.358(2)
_cell_length_c 10.798(2)
_cell_angle_alpha 92.680(10)
_cell_angle_beta 96.730(10)
_cell_angle_gamma 82.360(10)
_cell_volume 1872.1(5)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 8
_cell_measurement_theta_max 17
_cell_measurement_temperature 293
_exptl_crystal_description prism
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.68
_exptl_crystal_size_mid 0.51
_exptl_crystal_size_min 0.20
_exptl_crystal_density_diffrn 1.470
_exptl_crystal_F_000 840
_exptl_absorpt_coefficient_mu 1.25
_exptl_absorpt_correction_type 'empirical via \y scans'
_exptl_absorpt_correction_T_min 0.856
_exptl_absorpt_correction_T_max 0.988
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'Siemens R3m/V diffractometer'
_diffrn_measurement_method \w-2\q
_diffrn_reflns_number 9058
_diffrn_reflns_av_R_equivalents 0.014
_diffrn_reflns_theta_max 27.5
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_limit_l_max 14
_diffrn_standards_number 3
_diffrn_standards_interval_count 400
_diffrn_standards_decay_% 0
_reflns_number_total 8608
_reflns_number_observed 6516
_reflns_observed_criterion F>4\s(F)
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_R_factor_obs 0.033
_refine_ls_wR_factor_obs 0.031
_refine_ls_goodness_of_fit_obs 1.854
_refine_ls_number_reflns 6516
_refine_ls_number_parameters 367
_refine_ls_hydrogen_treatment
;noref, fixed at idealized positions with common U~iso~ = 0.08 \%A^2^;
Phenyl groups treated as rigid bodies (C-C 1.395, C-H 0.96 \%A)
;
_refine_ls_weighting_scheme 'calc w=1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_shift/esd_max 0.001
_refine_diff_density_max 0.73
_refine_diff_density_min -0.52
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Mo 0.22310(10)
 0.11280(10)
   0.92430(10)
 0.0350(10)
  Uani Mo
Zn 0.44190(10)
 0.36570(10)
   0.51270(10)
 0.0480(10)
  Uani Zn
Cl1 0.52830(10)
  0.45780(10)
0.65240(10)
  0.0700(10)
   Uani Cl
Cl2 0.26580(10)
  0.38160(10)
0.43640(10)
  0.0690(10)
   Uani Cl
P1 0.31310(10)
 0.25350(10)
   0.87800(10)
 0.0330(10)
  Uani P
P2 0.16310(10)
 0.17450(10)
   0.70940(10)
 0.0350(10)
  Uani P
C1 0.3025(3) 0.0845(2) 1.0924(3) 0.051(2) Uani C
O1 0.3496(2) 0.0672(2) 1.1883(3) 0.082(2) Uani O
C2 0.1007(3) 0.1947(2) 1.0089(3) 0.045(2) Uani C
O2 0.0330(2) 0.2360(2) 1.0591(2) 0.068(2) Uani O
C3 0.3384(2) 0.0195(2) 0.8528(3) 0.044(2) Uani C
O3 0.3999(2) -0.0387(2) 0.8145(2) 0.068(2) Uani O
C4 0.1344(3) 0.0061(2) 0.9218(3) 0.051(2) Uani C
O4 0.0858(2) -0.0570(2) 0.9180(3) 0.085(2) Uani O
C5 0.2837(2) 0.2420(2) 0.7037(2) 0.0340(10)
  Uani C
C6 0.3762(2) 0.1859(2) 0.6377(3) 0.041(2) Uani C
C7 0.5616(3) 0.1840(2) 0.5734(3) 0.056(2) Uani C
C8 0.5451(3) 0.1860(2) 0.4349(3) 0.061(2) Uani C
C9 0.6478(3) 0.3139(3) 0.3896(4) 0.078(3) Uani C
C10 0.4834(3) 0.2866(3) 0.2619(3) 0.068(3) Uani C
N1 0.4672(2) 0.2415(2) 0.6255(2) 0.0400(10)
  Uani N
N2 0.5382(2) 0.2852(2) 0.3898(2) 0.047(2) Uani N
C11 0.45970(10)
  0.26460(10)
0.9191(2) 0.0350(10)
   Uani C
C12 0.5336 0.1822 0.9341 0.047(2) Uani C
C13 0.6462 0.1871 0.9663 0.056(2) Uani C
C14 0.6849 0.2744 0.9834 0.056(2) Uani C
C15 0.6110 0.3568 0.9684 0.057(2) Uani C
C16 0.4984 0.3519 0.9362 0.046(2) Uani C
C21 0.2444(2) 0.36960(10)
0.9190(2) 0.039(2) Uani C
C22 0.2109 0.4413 0.8346 0.054(2) Uani C
C23 0.1541 0.5263 0.8737 0.065(3) Uani C
C24 0.1308 0.5395 0.9972 0.061(2) Uani C
C25 0.1642 0.4677 1.0815 0.070(2) Uani C
C26 0.2210 0.3828 1.0424 0.053(2) Uani C
C31 0.1528(2) 0.10070(10)
0.5671(2) 0.039(2) Uani C
C32 0.1580 0.0038 0.5778 0.048(2) Uani C
C33 0.1483 -0.0543 0.4709 0.064(2) Uani C
C34 0.1335 -0.0154 0.3532 0.075(3) Uani C
C35 0.1283 0.0816 0.3424 0.074(3) Uani C
C36 0.1379 0.1397 0.4494 0.061(2) Uani C
C41 0.03980(10)
  0.26130(10)
0.6838(2) 0.037(2) Uani C
C42 0.0319 0.3375 0.6062 0.052(2) Uani C
C43 -0.0672 0.3976 0.5867 0.060(2) Uani C
C44 -0.1583 0.3816 0.6449 0.055(2) Uani C
C45 -0.1504 0.3054 0.7225 0.050(2) Uani C
C46 -0.0514 0.2453 0.7420 0.044(2) Uani C
H1 0.4924 0.2600 0.7031 0.080 Uiso H
H5 0.2732 0.2991 0.6584 0.080 Uiso H
H6A 0.3460 0.1668 0.5558 0.080 Uiso H
H6B 0.4053 0.1313 0.6848 0.080 Uiso H
H7A 0.6288 0.2091 0.6036 0.080 Uiso H
H7B 0.5664 0.1204 0.5991 0.080 Uiso H
H8A 0.6061 0.1478 0.4021 0.080 Uiso H
H8B 0.4776 0.1611 0.4053 0.080 Uiso H
H9A 0.6847 0.3133 0.4730 0.080 Uiso H
H9B 0.6407 0.3762 0.3584 0.080 Uiso H
H9C 0.6902 0.2711 0.3370 0.080 Uiso H
H10A 0.4110 0.2678 0.2609 0.080 Uiso H
H10B 0.5262 0.2438 0.2098 0.080 Uiso H
H10C 0.4768 0.3490 0.2312 0.080 Uiso H
H12 0.5070 0.1222 0.9224 0.080 Uiso H
H13 0.6970 0.1304 0.9767 0.080 Uiso H
H14 0.7624 0.2778 1.0056 0.080 Uiso H
H15 0.6376 0.4168 0.9802 0.080 Uiso H
H16 0.4476 0.4086 0.9259 0.080 Uiso H
H22 0.2270 0.4323 0.7497 0.080 Uiso H
H23 0.1311 0.5756 0.8157 0.080 Uiso H
H24 0.0917 0.5979 1.0241 0.080 Uiso H
H25 0.1481 0.4768 1.1665 0.080 Uiso H
H26 0.2440 0.3335 1.1004 0.080 Uiso H
H32 0.1682 -0.0231 0.6588 0.080 Uiso H
H33 0.1519 -0.1210 0.4783 0.080 Uiso H
H34 0.1268 -0.0553 0.2796 0.080 Uiso H
H35 0.1181 0.1084 0.2614 0.080 Uiso H
H36 0.1344 0.2064 0.4420 0.080 Uiso H
H42 0.0946 0.3485 0.5662 0.080 Uiso H
H43 -0.0726 0.4500 0.5333 0.080 Uiso H
H44 -0.2265 0.4230 0.6315 0.080 Uiso H
H45 -0.2132 0.2944 0.7625 0.080 Uiso H
H46 -0.0459 0.1929 0.7954 0.080 Uiso H