#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:13:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178640 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/51/4075188.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_4075188
loop_
_publ_author_name
'Adams, Richard D.'
'Hollandsworth, Carl B.'
'Smith, Jack L.'
_publ_section_title
;
 Unsaturated Cyclopentadienyl-Molybdenum and Tungsten Carbonyl Cluster
 Complexes Containing Pd- and Pt(PBut3) Groups
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2673
_journal_paper_doi               10.1021/om060107g
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C38 H64 Mo2 O4 P2 Pt2'
_chemical_formula_sum            'C38 H64 Mo2 O4 P2 Pt2'
_chemical_formula_weight         1228.89
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.6000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3036(11)
_cell_length_b                   10.6197(5)
_cell_length_c                   16.9923(7)
_cell_measurement_reflns_used    7999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.29
_cell_volume                     4151.7(3)
_computing_cell_refinement       'SAINT+  V6.2 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT+  V6.2'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15448
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    7.421
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0185P)²+3.2719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                4609
_reflns_number_total             5138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060107gsi20060204_124101.cif
_cod_data_source_block           Mo2Pt2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4075188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.057920(4) 0.259459(9) 0.216463(7) 0.03300(4) Uani 1 1 d .
Mo1 Mo 0.035581(10) 0.09932(2) 0.333503(14) 0.03180(6) Uani 1 1 d .
P1 P 0.12764(3) 0.40193(6) 0.21778(4) 0.02811(13) Uani 1 1 d .
O11 O -0.08345(10) -0.0156(2) 0.30583(16) 0.0574(6) Uani 1 1 d .
O12 O 0.04604(9) 0.3711(2) 0.41004(13) 0.0484(5) Uani 1 1 d .
C11 C -0.04476(14) 0.0438(3) 0.30160(19) 0.0428(6) Uani 1 1 d .
C12 C 0.02707(13) 0.2807(3) 0.36644(18) 0.0375(6) Uani 1 1 d .
C21 C 0.12383(18) -0.0050(4) 0.3994(3) 0.0738(13) Uani 1 1 d .
H21 H 0.1471 -0.0168 0.3697 0.089 Uiso 1 1 calc R
C22 C 0.12600(15) 0.0959(4) 0.4520(2) 0.0665(11) Uani 1 1 d .
H22 H 0.1508 0.1648 0.4633 0.080 Uiso 1 1 calc R
C23 C 0.08477(16) 0.0770(4) 0.4855(2) 0.0601(9) Uani 1 1 d .
H23 H 0.0777 0.1302 0.5235 0.072 Uiso 1 1 calc R
C24 C 0.05626(17) -0.0349(4) 0.4521(2) 0.0627(10) Uani 1 1 d .
H24 H 0.0264 -0.0701 0.4631 0.075 Uiso 1 1 calc R
C25 C 0.0805(2) -0.0853(4) 0.3990(2) 0.0749(12) Uani 1 1 d .
H25 H 0.0695 -0.1604 0.3683 0.090 Uiso 1 1 calc R
C41 C 0.13799(12) 0.3771(3) 0.11370(17) 0.0359(6) Uani 1 1 d .
C42 C 0.17186(15) 0.4809(3) 0.0918(2) 0.0545(8) Uani 1 1 d .
H42A H 0.1778 0.4567 0.0416 0.082 Uiso 1 1 calc R
H42B H 0.2088 0.4929 0.1399 0.082 Uiso 1 1 calc R
H42C H 0.1501 0.5580 0.0801 0.082 Uiso 1 1 calc R
C43 C 0.07772(13) 0.3646(3) 0.03850(17) 0.0468(7) Uani 1 1 d .
H43A H 0.0554 0.4391 0.0352 0.070 Uiso 1 1 calc R
H43B H 0.0581 0.2927 0.0480 0.070 Uiso 1 1 calc R
H43C H 0.0819 0.3540 -0.0147 0.070 Uiso 1 1 calc R
C44 C 0.16883(16) 0.2508(3) 0.1191(2) 0.0470(8) Uani 1 1 d .
H44A H 0.1484 0.1852 0.1337 0.071 Uiso 1 1 calc R
H44B H 0.2080 0.2557 0.1627 0.071 Uiso 1 1 calc R
H44C H 0.1694 0.2324 0.0641 0.071 Uiso 1 1 calc R
C45 C 0.19941(12) 0.3682(3) 0.31443(17) 0.0396(6) Uani 1 1 d .
C46 C 0.20601(16) 0.2244(3) 0.3248(2) 0.0537(8) Uani 1 1 d .
H46A H 0.2392 0.2047 0.3773 0.081 Uiso 1 1 calc R
H46B H 0.2112 0.1894 0.2764 0.081 Uiso 1 1 calc R
H46C H 0.1717 0.1893 0.3271 0.081 Uiso 1 1 calc R
C47 C 0.19577(14) 0.4174(4) 0.39678(19) 0.0558(9) Uani 1 1 d .
H47A H 0.1590 0.3944 0.3964 0.084 Uiso 1 1 calc R
H47B H 0.1995 0.5075 0.3990 0.084 Uiso 1 1 calc R
H47C H 0.2266 0.3814 0.4466 0.084 Uiso 1 1 calc R
C48 C 0.25433(12) 0.4232(3) 0.3091(2) 0.0532(8) Uani 1 1 d .
H48A H 0.2503 0.5128 0.3016 0.080 Uiso 1 1 calc R
H48B H 0.2591 0.3866 0.2609 0.080 Uiso 1 1 calc R
H48C H 0.2877 0.4044 0.3616 0.080 Uiso 1 1 calc R
C49 C 0.10700(11) 0.5737(3) 0.22385(18) 0.0372(6) Uani 1 1 d .
C50 C 0.08085(14) 0.5821(3) 0.2906(2) 0.0542(8) Uani 1 1 d .
H50A H 0.1114 0.5779 0.3479 0.081 Uiso 1 1 calc R
H50B H 0.0544 0.5133 0.2822 0.081 Uiso 1 1 calc R
H50C H 0.0603 0.6603 0.2834 0.081 Uiso 1 1 calc R
C51 C 0.15664(14) 0.6699(3) 0.2471(3) 0.0566(9) Uani 1 1 d .
H51A H 0.1739 0.6632 0.2066 0.085 Uiso 1 1 calc R
H51B H 0.1855 0.6533 0.3044 0.085 Uiso 1 1 calc R
H51C H 0.1415 0.7534 0.2448 0.085 Uiso 1 1 calc R
C52 C 0.05857(14) 0.6124(3) 0.1369(2) 0.0517(8) Uani 1 1 d .
H52A H 0.0442 0.6941 0.1423 0.078 Uiso 1 1 calc R
H52B H 0.0275 0.5522 0.1204 0.078 Uiso 1 1 calc R
H52C H 0.0737 0.6150 0.0936 0.078 Uiso 1 1 calc R
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C12 Pt1 C11 88.04(11) 2 2
C12 Pt1 P1 121.02(8) 2 .
C11 Pt1 P1 135.54(8) 2 .
C12 Pt1 Mo1 47.79(8) 2 2
C11 Pt1 Mo1 44.66(8) 2 2
P1 Pt1 Mo1 164.162(17) . 2
C12 Pt1 Mo1 95.17(8) 2 .
C11 Pt1 Mo1 56.11(7) 2 .
P1 Pt1 Mo1 139.042(16) . .
Mo1 Pt1 Mo1 56.621(9) 2 .
C11 Mo1 C12 98.26(12) . .
C11 Mo1 C25 97.13(16) . .
C12 Mo1 C25 139.16(13) . .
C11 Mo1 C21 131.87(16) . .
C12 Mo1 C21 120.54(16) . .
C25 Mo1 C21 34.84(15) . .
C11 Mo1 C22 139.74(13) . .
C12 Mo1 C22 87.45(14) . .
C25 Mo1 C22 57.42(16) . .
C21 Mo1 C22 34.53(15) . .
C11 Mo1 C24 83.67(13) . .
C12 Mo1 C24 110.46(13) . .
C25 Mo1 C24 34.85(13) . .
C21 Mo1 C24 57.93(13) . .
C22 Mo1 C24 57.38(14) . .
C11 Mo1 C23 106.56(13) . .
C12 Mo1 C23 82.14(12) . .
C25 Mo1 C23 57.22(14) . .
C21 Mo1 C23 57.46(13) . .
C22 Mo1 C23 34.49(13) . .
C24 Mo1 C23 34.15(13) . .
C11 Mo1 C11 99.12(11) . 2
C12 Mo1 C11 122.73(11) . 2
C25 Mo1 C11 91.55(12) . 2
C21 Mo1 C11 83.73(12) . 2
C22 Mo1 C11 111.11(13) . 2
C24 Mo1 C11 125.43(12) . 2
C23 Mo1 C11 141.19(11) . 2
C11 Mo1 Mo1 62.69(9) . 2
C12 Mo1 Mo1 101.01(8) . 2
C25 Mo1 Mo1 119.65(11) . 2
C21 Mo1 Mo1 127.18(11) . 2
C22 Mo1 Mo1 155.13(10) . 2
C24 Mo1 Mo1 136.81(11) . 2
C23 Mo1 Mo1 169.02(10) . 2
C11 Mo1 Mo1 44.88(7) 2 2
C11 Mo1 Pt1 56.01(9) . 2
C12 Mo1 Pt1 47.54(8) . 2
C25 Mo1 Pt1 149.78(12) . 2
C21 Mo1 Pt1 167.71(13) . 2
C22 Mo1 Pt1 133.23(12) . 2
C24 Mo1 Pt1 119.87(9) . 2
C23 Mo1 Pt1 113.19(9) . 2
C11 Mo1 Pt1 105.22(7) 2 2
Mo1 Mo1 Pt1 63.609(8) 2 2
C11 Mo1 Pt1 118.05(9) . .
C12 Mo1 Pt1 72.67(8) . .
C25 Mo1 Pt1 130.02(11) . .
C21 Mo1 Pt1 101.03(10) . .
C22 Mo1 Pt1 101.76(10) . .
C24 Mo1 Pt1 157.86(10) . .
C23 Mo1 Pt1 130.94(10) . .
C11 Mo1 Pt1 51.04(7) 2 .
Mo1 Mo1 Pt1 59.770(7) 2 .
Pt1 Mo1 Pt1 79.051(7) 2 .
C45 P1 C41 108.83(12) . .
C45 P1 C49 108.44(13) . .
C41 P1 C49 109.10(12) . .
C45 P1 Pt1 109.49(10) . .
C41 P1 Pt1 107.35(9) . .
C49 P1 Pt1 113.54(9) . .
O11 C11 Mo1 157.6(3) . .
O11 C11 Pt1 117.0(2) . 2
Mo1 C11 Pt1 79.33(10) . 2
O11 C11 Mo1 125.4(2) . 2
Mo1 C11 Mo1 72.44(9) . 2
Pt1 C11 Mo1 72.85(8) 2 2
O12 C12 Pt1 124.0(2) . 2
O12 C12 Mo1 150.9(2) . .
Pt1 C12 Mo1 84.67(11) 2 .
C22 C21 C25 107.4(4) . .
C22 C21 Mo1 73.3(2) . .
C25 C21 Mo1 72.0(2) . .
C22 C21 H21 126.3 . .
C25 C21 H21 126.3 . .
Mo1 C21 H21 120.2 . .
C21 C22 C23 108.5(4) . .
C21 C22 Mo1 72.1(2) . .
C23 C22 Mo1 73.9(2) . .
C21 C22 H22 125.8 . .
C23 C22 H22 125.8 . .
Mo1 C22 H22 120.0 . .
C24 C23 C22 107.9(4) . .
C24 C23 Mo1 72.02(19) . .
C22 C23 Mo1 71.58(19) . .
C24 C23 H23 126.0 . .
C22 C23 H23 126.0 . .
Mo1 C23 H23 122.1 . .
C23 C24 C25 107.4(4) . .
C23 C24 Mo1 73.83(19) . .
C25 C24 Mo1 71.15(18) . .
C23 C24 H24 126.3 . .
C25 C24 H24 126.3 . .
Mo1 C24 H24 120.6 . .
C21 C25 C24 108.8(4) . .
C21 C25 Mo1 73.1(2) . .
C24 C25 Mo1 74.00(19) . .
C21 C25 H25 125.6 . .
C24 C25 H25 125.6 . .
Mo1 C25 H25 119.1 . .
C42 C41 C43 108.8(2) . .
C42 C41 C44 108.7(3) . .
C43 C41 C44 106.1(2) . .
C42 C41 P1 115.5(2) . .
C43 C41 P1 108.13(19) . .
C44 C41 P1 109.1(2) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C47 C45 C46 106.2(3) . .
C47 C45 C48 108.8(3) . .
C46 C45 C48 109.0(3) . .
C47 C45 P1 108.93(19) . .
C46 C45 P1 107.7(2) . .
C48 C45 P1 115.8(2) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C52 C49 C50 106.2(2) . .
C52 C49 C51 108.0(3) . .
C50 C49 C51 109.2(3) . .
C52 C49 P1 109.32(19) . .
C50 C49 P1 107.9(2) . .
C51 C49 P1 115.8(2) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C12 2.034(3) 2
Pt1 C11 2.316(3) 2
Pt1 P1 2.3172(6) .
Pt1 Mo1 2.7456(3) 2
Pt1 Mo1 2.8466(3) .
Mo1 C11 1.964(3) .
Mo1 C12 2.042(3) .
Mo1 C25 2.307(3) .
Mo1 C21 2.321(3) .
Mo1 C22 2.336(3) .
Mo1 C24 2.343(3) .
Mo1 C23 2.366(3) .
Mo1 C11 2.473(3) 2
Mo1 Mo1 2.6535(4) 2
Mo1 Pt1 2.7456(3) 2
P1 C45 1.908(3) .
P1 C41 1.911(3) .
P1 C49 1.912(3) .
O11 C11 1.192(3) .
O12 C12 1.185(3) .
C11 Pt1 2.316(3) 2
C11 Mo1 2.473(3) 2
C12 Pt1 2.034(3) 2
C21 C22 1.382(6) .
C21 C25 1.385(6) .
C21 H21 0.9300 .
C22 C23 1.394(5) .
C22 H22 0.9300 .
C23 C24 1.383(5) .
C23 H23 0.9300 .
C24 C25 1.393(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C41 C42 1.534(4) .
C41 C43 1.534(4) .
C41 C44 1.536(4) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C47 1.532(4) .
C45 C46 1.538(4) .
C45 C48 1.544(4) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C52 1.531(4) .
C49 C50 1.535(4) .
C49 C51 1.538(4) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
