#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323835.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_4323835
loop_
_publ_author_name
'Hiroshi Nakano'
'Akira Nakamura'
'Kazushi Mashima'
_publ_section_title
;
 Linear Trinuclear Pt...Mo-Mo Complexes [Mo2PtX2(pyphos)2(O2CR)2]2 (X =
 Cl, Br, I; R = CH3, C(CH3)3; pyphos = 6-(Diphenylphosphino)-2-pyridonate)
 with an Axial Interaction between the Quadruply Bonded Mo2 Moiety and the
 Platinum Atom
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4007
_journal_page_last               4012
_journal_paper_doi               10.1021/ic950988b
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C44 H44 Cl2 Mo2 N2 O6 P2 Pt'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Nov 21 21:50:44 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                101.20(2)
_cell_angle_beta                 117.00(1)
_cell_angle_gamma                85.47(2)
_cell_formula_units_Z            2.00
_cell_length_a                   13.541(3)
_cell_length_b                   17.029(3)
_cell_length_c                   12.896(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2599.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      -0.06390
_diffrn_orient_matrix_UB_12      -0.01677
_diffrn_orient_matrix_UB_13      -0.07941
_diffrn_orient_matrix_UB_21      0.00184
_diffrn_orient_matrix_UB_22      -0.05477
_diffrn_orient_matrix_UB_23      0.01805
_diffrn_orient_matrix_UB_31      -0.05276
_diffrn_orient_matrix_UB_32      0.01741
_diffrn_orient_matrix_UB_33      0.03449
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  8.90
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4868
_diffrn_reflns_theta_max         29.7254
_diffrn_standards_decay_%        -2.73
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 33.542
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         -1.49840
_refine_diff_density_min         1.75880
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   3.100
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8148
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         1.4800
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0640
_cod_data_source_file            ic950988b_1.cif
_cod_data_source_block           Mo2PtCl2(Pyphos)2(O2CMe3)2.(CH2Cl2)
_cod_original_cell_volume        2599(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C44 H44 O6 N2 Cl2 P2 Mo2 Pt'
_cod_database_code               4323835
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -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_calc_flag
_atom_site_calc_attached_atom
Pt1 0.26735(4) 0.17614(3) 0.43945(5) 0.0293 Uij ? ?
Mo1 0.17425(8) 0.33905(6) 0.44174(9) 0.0276 Uij ? ?
Mo2 0.10769(8) 0.45344(6) 0.45794(10) 0.0309 Uij ? ?
Cl1 0.0955(3) 0.1110(2) 0.3233(3) 0.0504 Uij ? ?
Cl2 0.2924(3) 0.1632(2) 0.2704(3) 0.0567 Uij ? ?
Cl101 0.144(2) 0.200(1) 0.947(2) 0.0688 Uij ? ?
Cl102 0.030(3) 0.062(3) 0.913(2) 0.1181 Uij ? ?
Cl103 0.073(2) 0.192(3) 0.923(3) 0.1193 Uij ? ?
Cl104 0.017(2) 0.066(2) 0.863(2) 0.0601 Uij ? ?
Cl111 0.6840(7) 0.0330(7) 0.9752(7) 0.1041 Uij ? ?
Cl112 0.4790(6) -0.0518(5) 0.8380(7) 0.0829 Uij ? ?
P2 0.4301(3) 0.2425(2) 0.5490(3) 0.0299 Uij ? ?
P1 0.2238(3) 0.1715(2) 0.5866(3) 0.0304 Uij ? ?
O2 0.2419(6) 0.4942(5) 0.6204(7) 0.0325 Uij ? ?
O1 0.0141(6) 0.4241(5) 0.5345(8) 0.0348 Uij ? ?
O5 0.0317(6) 0.2993(5) 0.2854(7) 0.0364 Uij ? ?
O6 -0.0380(6) 0.4199(5) 0.2982(7) 0.0388 Uij ? ?
O3 0.2362(7) 0.3709(5) 0.3331(8) 0.0410 Uij ? ?
O4 0.1684(7) 0.4927(5) 0.3533(8) 0.0412 Uij ? ?
N3 0.3251(7) 0.3751(5) 0.6034(8) 0.0281 Uij ? ?
N1 0.0894(7) 0.2986(6) 0.5317(9) 0.0320 Uij ? ?
C21 0.3250(10) 0.4509(7) 0.668(1) 0.0328 Uij ? ?
C22 0.410(1) 0.4781(8) 0.781(1) 0.0391 Uij ? ?
C23 0.499(1) 0.4278(9) 0.831(1) 0.0510 Uij ? ?
C24 0.5061(10) 0.3543(8) 0.766(1) 0.0385 Uij ? ?
C25 0.4202(10) 0.3294(7) 0.654(1) 0.0325 Uij ? ?
C26 0.4944(9) 0.2856(8) 0.476(1) 0.0357 Uij ? ?
C27 0.538(1) 0.2350(9) 0.409(1) 0.0530 Uij ? ?
C28 0.598(1) 0.267(1) 0.363(1) 0.0615 Uij ? ?
C29 0.618(1) 0.349(1) 0.386(2) 0.0592 Uij ? ?
C30 0.575(1) 0.3987(9) 0.453(1) 0.0532 Uij ? ?
C31 0.513(1) 0.3666(9) 0.495(1) 0.0462 Uij ? ?
C32 0.5409(10) 0.1772(7) 0.629(1) 0.0327 Uij ? ?
C33 0.651(1) 0.2026(8) 0.687(1) 0.0449 Uij ? ?
C34 0.737(1) 0.154(1) 0.737(1) 0.0584 Uij ? ?
C35 0.713(1) 0.0734(10) 0.726(1) 0.0585 Uij ? ?
C36 0.603(1) 0.0461(9) 0.668(1) 0.0545 Uij ? ?
C37 0.518(1) 0.0959(8) 0.616(1) 0.0424 Uij ? ?
C1 0.0119(9) 0.3493(7) 0.546(1) 0.0319 Uij ? ?
C2 -0.067(1) 0.3263(9) 0.580(1) 0.0474 Uij ? ?
C3 -0.067(1) 0.2518(9) 0.594(1) 0.0570 Uij ? ?
C4 0.016(1) 0.1962(8) 0.584(1) 0.0492 Uij ? ?
C5 0.0936(10) 0.2252(8) 0.559(1) 0.0340 Uij ? ?
C12 0.212(1) 0.0689(8) 0.601(1) 0.0373 Uij ? ?
C13 0.231(1) 0.0064(8) 0.533(1) 0.0413 Uij ? ?
C14 0.227(1) -0.0698(9) 0.550(1) 0.0573 Uij ? ?
C15 0.198(1) -0.0863(9) 0.631(2) 0.0662 Uij ? ?
C16 0.179(1) -0.025(1) 0.701(1) 0.0626 Uij ? ?
C17 0.188(1) 0.0551(9) 0.690(1) 0.0477 Uij ? ?
C6 0.311(1) 0.2189(8) 0.740(1) 0.0373 Uij ? ?
C7 0.406(1) 0.1789(8) 0.807(1) 0.0502 Uij ? ?
C8 0.471(1) 0.213(1) 0.927(1) 0.0755 Uij ? ?
C9 0.442(2) 0.285(1) 0.977(1) 0.0755 Uij ? ?
C10 0.350(1) 0.324(1) 0.909(1) 0.0700 Uij ? ?
C11 0.286(1) 0.2908(8) 0.793(1) 0.0433 Uij ? ?
C51 -0.0452(10) 0.3466(8) 0.250(1) 0.0350 Uij ? ?
C52 -0.155(1) 0.3152(9) 0.150(1) 0.0441 Uij ? ?
C53 -0.226(2) 0.387(1) 0.100(2) 0.1505 Uij ? ?
C54 -0.137(2) 0.260(2) 0.063(2) 0.1710 Uij ? ?
C55 -0.209(2) 0.281(2) 0.211(2) 0.1541 Uij ? ?
C41 0.211(1) 0.4381(8) 0.303(1) 0.0388 Uij ? ?
C42 0.221(1) 0.4572(10) 0.201(1) 0.0549 Uij ? ?
C43 0.226(2) 0.545(1) 0.203(2) 0.0943 Uij ? ?
C44 0.319(2) 0.416(1) 0.191(2) 0.1098 Uij ? ?
C45 0.111(2) 0.426(2) 0.092(2) 0.1295 Uij ? ?
C101 0.080(4) 0.143(4) 0.972(4) 0.1043 Uij ? ?
C111 0.611(2) -0.057(2) 0.935(2) 0.0720 Uij ? ?
H1 0.4077 0.5301 0.8224 0.0469 Uij ? ?
H2 0.5546 0.4438 0.9095 0.0613 Uij ? ?
H3 0.5688 0.3211 0.7974 0.0457 Uij ? ?
H4 0.5271 0.1787 0.3945 0.0638 Uij ? ?
H5 0.6260 0.2327 0.3154 0.0742 Uij ? ?
H6 0.6610 0.3704 0.3567 0.0707 Uij ? ?
H7 0.5879 0.4551 0.4703 0.0633 Uij ? ?
H8 0.4818 0.4018 0.5395 0.0549 Uij ? ?
H9 0.6669 0.2573 0.6933 0.0537 Uij ? ?
H10 0.8115 0.1736 0.7772 0.0691 Uij ? ?
H11 0.7712 0.0375 0.7589 0.0700 Uij ? ?
H12 0.5882 -0.0081 0.6641 0.0651 Uij ? ?
H13 0.4444 0.0759 0.5729 0.0510 Uij ? ?
H14 -0.1178 0.3640 0.5914 0.0567 Uij ? ?
H15 -0.1222 0.2345 0.6121 0.0676 Uij ? ?
H16 0.0177 0.1424 0.5948 0.0576 Uij ? ?
H17 0.2476 0.0147 0.4710 0.0494 Uij ? ?
H18 0.2455 -0.1130 0.5033 0.0685 Uij ? ?
H19 0.1923 -0.1399 0.6384 0.0785 Uij ? ?
H20 0.1581 -0.0341 0.7590 0.0726 Uij ? ?
H21 0.1778 0.0990 0.7430 0.0562 Uij ? ?
H22 0.4261 0.1297 0.7717 0.0596 Uij ? ?
H23 0.5354 0.1855 0.9733 0.0878 Uij ? ?
H24 0.4845 0.3063 1.0577 0.0886 Uij ? ?
H25 0.3320 0.3742 0.9413 0.0827 Uij ? ?
H26 0.2211 0.3184 0.7482 0.0521 Uij ? ?
H27 -0.2279 0.4252 0.1624 0.1808 Uij ? ?
H28 -0.1934 0.4098 0.0608 0.1808 Uij ? ?
H29 -0.2986 0.3684 0.0450 0.1808 Uij ? ?
H30 -0.2064 0.2412 -0.0002 0.2010 Uij ? ?
H31 -0.0989 0.2875 0.0330 0.2010 Uij ? ?
H32 -0.0940 0.2174 0.0962 0.2010 Uij ? ?
H33 -0.2175 0.3224 0.2674 0.1839 Uij ? ?
H34 -0.2799 0.2598 0.1539 0.1839 Uij ? ?
H35 -0.1643 0.2401 0.2493 0.1839 Uij ? ?
H36 0.2915 0.5675 0.2677 0.1121 Uij ? ?
H37 0.2245 0.5528 0.1310 0.1121 Uij ? ?
H38 0.1630 0.5702 0.2092 0.1121 Uij ? ?
H39 0.3106 0.3603 0.1802 0.1308 Uij ? ?
H40 0.3241 0.4295 0.1250 0.1308 Uij ? ?
H41 0.3846 0.4340 0.2610 0.1308 Uij ? ?
H42 0.0506 0.4523 0.1009 0.1530 Uij ? ?
H43 0.1120 0.4360 0.0225 0.1530 Uij ? ?
H44 0.1050 0.3699 0.0865 0.1530 Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 88 0.003 0.002 'International Tables'
H 0 88 0.000 0.000 'International Tables'
O 0 12 0.011 0.006 'International Tables'
N 0 4 0.006 0.003 'International Tables'
Cl 0 4 0.148 0.159 'International Tables'
P 0 4 0.102 0.094 'International Tables'
Mo 0 4 -1.683 0.686 'International Tables'
Pt 0 2 -1.703 8.390 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
