#------------------------------------------------------------------------------
#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/18/2001817.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_2001817
loop_
_publ_author_name
'Flörke, U.'
'Haupt, H.-J.'
_publ_contact_author
;
Dr Ulrich Flörke
Anorganische und Analytische Chemie
Universität-GH Paderborn
Warburgerstr. 100
D-4790 Paderborn, FRG
;
_publ_section_title
;{N²-[2,2-Bis(diphenylphosphino)ethyl]-N¹,N¹-dimethylethane-1,2-diamine}-1κ²P,P':2κ²N¹,N²-tetracarbonyl-1κ⁴C-dichloro-2κ²Cl-molybdenumzinc(II),
 a bimetal complex with a hetero-bifunctional ligand
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              803
_journal_page_last               805
_journal_paper_doi               10.1107/S010827019201237X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C34 H34 Cl2 Mo N2 O4 P2 Zn'
_chemical_formula_weight         828.8
_chemical_name_systematic
;{N²-[2,2-Bis(diphenylphosphino)ethyl]-N¹,N¹-dimethylethane-1,2-diamine}-
1κ²P,P':2κ²N¹,N²-tetracarbonyl-1κ⁴C-dichloro-2κ²Cl-
molybdenumzinc(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                92.680(10)
_cell_angle_beta                 96.730(10)
_cell_angle_gamma                82.360(10)
_cell_formula_units_Z            2
_cell_length_a                   12.274(2)
_cell_length_b                   14.358(2)
_cell_length_c                   10.798(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      8
_cell_volume                     1872.1(5)
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9058
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.25
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.52
_refine_ls_goodness_of_fit_obs   1.854
_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_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6516
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²(F)+0.0001F²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          6516
_reflns_number_total             8608
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            sh1029.cif
_cod_data_source_block           global
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.0001F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(F)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C34 H34 Cl2 Mo1 N2 O4 P2 Zn1'
_cod_database_code               2001817
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_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
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
P1 Mo P2 66.20(10) yes
P1 Mo C1 99.30(10) no
P1 Mo C2 92.60(10) no
P1 Mo C3 94.00(10) no
P1 Mo C4 166.90(10) no
P2 Mo C1 164.90(10) no
P2 Mo C2 95.60(10) no
P2 Mo C3 89.30(10) no
P2 Mo C4 100.80(10) no
C1 Mo C2 88.80(10) no
C1 Mo C3 87.80(10) no
C1 Mo C4 93.80(10) no
C2 Mo C3 173.00(10) no
C2 Mo C4 88.30(10) no
C3 Mo C4 85.90(10) no
Cl1 Zn Cl2 128.50(10) yes
Cl1 Zn N1 96.40(10) yes
Cl1 Zn N2 117.10(10) yes
Cl2 Zn N1 105.80(10) yes
Cl2 Zn N2 110.40(10) yes
N1 Zn N2 86.00(10) yes
Mo P1 C5 95.90(10) yes
Mo P1 C11 124.40(10) no
Mo P1 C21 117.50(10) no
C5 P1 C11 109.20(10) no
C5 P1 C21 104.90(10) no
C11 P1 C21 103.20(10) no
Mo P2 C5 96.00(10) yes
Mo P2 C31 124.30(10) no
Mo P2 C41 119.60(10) no
C5 P2 C31 107.10(10) no
C5 P2 C41 105.30(10) no
C31 P2 C41 102.30(10) no
Mo C1 O1 178.8(3) no
Mo C2 O2 176.6(3) no
Mo C3 O3 175.0(3) no
Mo C4 O4 177.8(3) no
P1 C5 P2 94.00(10) yes
P1 C5 C6 115.2(2) no
P2 C5 C6 112.4(2) no
C5 C6 N1 112.2(2) no
C8 C7 N1 109.7(3) yes
C7 C8 N2 111.4(3) yes
Zn N1 C6 121.5(2) no
Zn N1 C7 102.4(2) yes
C6 N1 C7 111.9(2) no
Zn N2 C8 103.7(2) yes
Zn N2 C9 113.4(2) no
Zn N2 C10 111.8(2) no
C8 N2 C9 111.5(3) no
C8 N2 C10 107.6(3) no
C9 N2 C10 108.7(3) no
P1 C11 C12 117.90(10) no
P1 C11 C16 122.10(10) no
P1 C21 C22 124.30(10) no
P1 C21 C26 115.60(10) no
P2 C31 C32 118.60(10) no
P2 C31 C36 121.30(10) no
P2 C41 C42 123.70(10) no
P2 C41 C46 116.20(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo P1 2.5220(10) yes
Mo P2 2.5150(10) yes
Mo C1 1.990(3) yes
Mo C2 2.056(3) yes
Mo C3 2.011(3) yes
Mo C4 1.992(3) yes
Zn Cl1 2.2260(10) yes
Zn Cl2 2.2070(10) yes
Zn N1 2.174(2) yes
Zn N2 2.087(2) yes
P1 C5 1.878(3) yes
P1 C11 1.8290(10) no
P1 C21 1.826(2) no
P2 C5 1.882(3) yes
P2 C31 1.827(2) no
P2 C41 1.831(2) no
C1 O1 1.146(4) no
C2 O2 1.133(4) no
C3 O3 1.146(4) no
C4 O4 1.145(4) no
C5 C6 1.530(4) yes
C6 N1 1.478(3) yes
C7 C8 1.487(5) yes
C7 N1 1.481(4) yes
C8 N2 1.516(4) yes
C9 N2 1.459(4) no
C10 N2 1.463(4) no
