#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323838.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_4323838
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            'C42 H40 Br2 Cl8 Mo2 N2 O6 P2 Pt'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Tue Nov 21 22:17:51 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 124.444(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8.00
_cell_length_a                   34.733(4)
_cell_length_b                   17.818(10)
_cell_length_c                   22.530(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      32.52
_cell_measurement_theta_min      27.27
_cell_volume                     11499(7)
_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    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.01737
_diffrn_orient_matrix_UB_12      -0.04864
_diffrn_orient_matrix_UB_13      -0.01680
_diffrn_orient_matrix_UB_21      -0.03025
_diffrn_orient_matrix_UB_22      0.02798
_diffrn_orient_matrix_UB_23      -0.02734
_diffrn_orient_matrix_UB_31      0.00130
_diffrn_orient_matrix_UB_32      0.00121
_diffrn_orient_matrix_UB_33      -0.04321
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  4.08
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17559
_diffrn_reflns_theta_max         30.0194
_diffrn_standards_decay_%        4.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 47.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             6016.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_min          0.200
_refine_diff_density_max         -2.16150
_refine_diff_density_min         2.98940
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.430
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8659
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0600
_refine_ls_shift/esd_max         9.5440
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0840
_cod_data_source_file            ic950988b_4.cif
_cod_data_source_block           C42H40O6N2Cl8Br2P2Mo2Pt
_cod_original_cell_volume        11498(5)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C42 H40 O6 N2 Cl8 Br2 P2 Mo2 Pt'
_cod_database_code               4323838
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,1/2+y,   +z'
'   -x,   +y,1/2-z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
'1/2-x,1/2-y,   -z'
'   +x,   -y,1/2+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
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Pt1 0.17684(1) 0.03209(3) -0.23782(2) 0.0320 Uij ? ?
Mo1 0.08514(3) 0.10391(6) -0.28730(5) 0.0313 Uij ? ?
Mo2 0.01988(3) 0.14229(6) -0.31497(5) 0.0360 Uij ? ?
Br1 0.19966(6) 0.11146(10) -0.30249(7) 0.0640 Uij ? ?
Br2 0.14271(4) -0.05710(7) -0.34052(6) 0.0446 Uij ? ?
Cl1 0.3293(6) -0.006(1) 0.8227(9) 0.3514 Uij ? ?
Cl2 0.3420(6) 0.0412(7) 0.716(1) 0.2919 Uij ? ?
Cl3 0.3701(7) 0.281(1) 0.508(1) 0.3417 Uij ? ?
Cl4 0.4424(5) 0.2410(10) 0.5032(8) 0.2809 Uij ? ?
Cl5 0.6051(5) 0.1768(9) 0.5336(9) 0.2907 Uij ? ?
Cl6 0.5712(8) 0.214(1) 0.612(1) 0.4097 Uij ? ?
Cl7b 0.4299(7) 0.159(1) 0.680(1) 0.4142 Uij ? ?
Cl7a 0.4510(3) 0.0960(8) 0.2115(6) 0.2414 Uij ? ?
P1 0.15547(10) -0.0543(2) -0.1887(1) 0.0341 Uij ? ?
P2 0.20669(9) 0.1150(2) -0.1459(1) 0.0344 Uij ? ?
O1 -0.0073(3) 0.0362(5) -0.3230(4) 0.0447 Uij ? ?
O2 0.0456(3) 0.1664(5) -0.2076(4) 0.0391 Uij ? ?
O3 0.1034(3) 0.2120(5) -0.3036(4) 0.0486 Uij ? ?
O4 0.0344(3) 0.2537(5) -0.3278(5) 0.0522 Uij ? ?
O5 0.0566(3) 0.0830(5) -0.3977(4) 0.0448 Uij ? ?
O6 -0.0113(3) 0.1303(6) -0.4266(4) 0.0522 Uij ? ?
N1 0.0650(3) -0.0110(5) -0.2781(5) 0.0374 Uij ? ?
N2 0.1190(3) 0.1366(5) -0.1736(4) 0.0333 Uij ? ?
C1 0.0189(4) -0.0212(7) -0.3077(5) 0.0347 Uij ? ?
C2 -0.0009(4) -0.0957(8) -0.3244(7) 0.0494 Uij ? ?
C3 0.0269(5) -0.1555(8) -0.3044(7) 0.0540 Uij ? ?
C4 0.0759(5) -0.1456(7) -0.2649(7) 0.0477 Uij ? ?
C5 0.0934(4) -0.0738(7) -0.2519(6) 0.0377 Uij ? ?
C6 0.1591(4) -0.0377(6) -0.1048(6) 0.0375 Uij ? ?
C7 0.1201(4) -0.0167(7) -0.1055(6) 0.0409 Uij ? ?
C8 0.1254(5) -0.0062(8) -0.0406(7) 0.0559 Uij ? ?
C9 0.1673(6) -0.0143(10) 0.0241(7) 0.0676 Uij ? ?
C10 0.2066(5) -0.0352(9) 0.0252(6) 0.0632 Uij ? ?
C11 0.2035(5) -0.0477(7) -0.0387(6) 0.0490 Uij ? ?
C12 0.1879(5) -0.1442(6) -0.1662(7) 0.0469 Uij ? ?
C13 0.2199(5) -0.1553(8) -0.1848(7) 0.0536 Uij ? ?
C14 0.2447(6) -0.2211(10) -0.1642(9) 0.0783 Uij ? ?
C15 0.2401(7) -0.273(1) -0.126(1) 0.0919 Uij ? ?
C16 0.2082(8) -0.2625(9) -0.1072(10) 0.0839 Uij ? ?
C17 0.1826(6) -0.1981(8) -0.1275(8) 0.0611 Uij ? ?
C21 0.0897(4) 0.1615(6) -0.1572(5) 0.0328 Uij ? ?
C22 0.1072(4) 0.1836(8) -0.0849(6) 0.0514 Uij ? ?
C23 0.1533(4) 0.1787(9) -0.0317(6) 0.0531 Uij ? ?
C24 0.1826(4) 0.1526(7) -0.0492(6) 0.0416 Uij ? ?
C25 0.1666(4) 0.1342(7) -0.1192(6) 0.0368 Uij ? ?
C26 0.2627(4) 0.0842(7) -0.0678(6) 0.0411 Uij ? ?
C27 0.2800(5) 0.0140(9) -0.0691(7) 0.0611 Uij ? ?
C28 0.3239(5) -0.0106(10) -0.010(1) 0.0821 Uij ? ?
C29 0.3498(5) 0.033(1) 0.0481(9) 0.0843 Uij ? ?
C30 0.3339(5) 0.103(1) 0.0494(8) 0.0766 Uij ? ?
C31 0.2905(4) 0.1304(9) -0.0082(7) 0.0553 Uij ? ?
C32 0.2215(4) 0.2094(7) -0.1562(6) 0.0452 Uij ? ?
C33 0.1961(5) 0.2727(8) -0.1599(7) 0.0527 Uij ? ?
C34 0.2108(6) 0.3450(8) -0.1647(9) 0.0664 Uij ? ?
C35 0.2487(6) 0.3526(9) -0.1678(8) 0.0686 Uij ? ?
C36 0.2737(5) 0.2917(10) -0.1636(7) 0.0600 Uij ? ?
C37 0.2614(4) 0.2204(9) -0.1577(7) 0.0557 Uij ? ?
C41 0.0721(6) 0.2639(8) -0.3211(8) 0.0585 Uij ? ?
C42 0.0840(7) 0.3431(9) -0.333(1) 0.0997 Uij ? ?
C51 0.0145(4) 0.1031(8) -0.4436(5) 0.0445 Uij ? ?
C52 -0.0056(6) 0.093(1) -0.5222(7) 0.0737 Uij ? ?
C101 0.322(2) 0.057(6) 0.762(3) 0.5053 Uij ? ?
C102 0.386(2) 0.263(5) 0.457(2) 0.5103 Uij ? ?
C103 0.559(2) 0.204(4) 0.525(3) 0.3900 Uij ? ?
C104a 0.5000 0.150(2) 0.2500 0.1349 Uij ? ?
C104b 0.5000 0.143(4) 0.7500 0.4022 Uij ? ?
H1 -0.0338 -0.1017 -0.3493 0.0580 Uij ? ?
H2 0.0140 -0.2047 -0.3158 0.0658 Uij ? ?
H3 0.0959 -0.1874 -0.2486 0.0575 Uij ? ?
H4 0.0907 -0.0096 -0.1497 0.0485 Uij ? ?
H5 0.0986 0.0069 -0.0409 0.0646 Uij ? ?
H6 0.1685 -0.0046 0.0668 0.0779 Uij ? ?
H7 0.2350 -0.0425 0.0698 0.0769 Uij ? ?
H8 0.2298 -0.0617 -0.0383 0.0582 Uij ? ?
H9 0.2237 -0.1182 -0.2119 0.0643 Uij ? ?
H10 0.2663 -0.2301 -0.1772 0.0900 Uij ? ?
H11 0.2589 -0.3163 -0.1094 0.1094 Uij ? ?
H12 0.2038 -0.3003 -0.0816 0.1023 Uij ? ?
H13 0.1612 -0.1902 -0.1145 0.0722 Uij ? ?
H14 0.0862 0.2012 -0.0739 0.0616 Uij ? ?
H15 0.1645 0.1945 0.0158 0.0649 Uij ? ?
H16 0.2151 0.1473 -0.0125 0.0504 Uij ? ?
H17 0.2612 -0.0186 -0.1098 0.0757 Uij ? ?
H18 0.3360 -0.0581 -0.0120 0.0992 Uij ? ?
H19 0.3790 0.0160 0.0888 0.1023 Uij ? ?
H20 0.3530 0.1346 0.0908 0.0939 Uij ? ?
H21 0.2802 0.1794 -0.0066 0.0653 Uij ? ?
H22 0.1692 0.2671 -0.1594 0.0616 Uij ? ?
H23 0.1933 0.3885 -0.1668 0.0768 Uij ? ?
H24 0.2580 0.4001 -0.1741 0.0892 Uij ? ?
H25 0.3009 0.2969 -0.1646 0.0706 Uij ? ?
H26 0.2792 0.1794 -0.1554 0.0660 Uij ? ?
H27 0.1139 0.3420 -0.3275 0.1205 Uij ? ?
H28 0.0612 0.3584 -0.3825 0.1205 Uij ? ?
H29 0.0851 0.3780 -0.3018 0.1205 Uij ? ?
H30 -0.0143 0.1405 -0.5453 0.0876 Uij ? ?
H31 0.0179 0.0716 -0.5274 0.0876 Uij ? ?
H32 -0.0315 0.0606 -0.5437 0.0876 Uij ? ?
H33 0.2889 0.0621 0.7259 0.6855 Uij ? ?
H34 0.3344 0.1022 0.7850 0.6855 Uij ? ?
H35 0.5421 0.2389 0.4913 0.2679 Uij ? ?
H36 0.5351 0.1540 0.4976 0.6855 Uij ? ?
H37 0.3677 0.2002 0.4362 0.5469 Uij ? ?
H38 0.3718 0.2817 0.4160 0.2679 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 0 336 0.003 0.002 'International Tables'
H 0 320 0.000 0.000 'International Tables'
N 0 16 0.006 0.003 'International Tables'
O 0 48 0.011 0.006 'International Tables'
P 0 16 0.102 0.094 'International Tables'
Br 0 16 -0.290 2.459 'International Tables'
Pt 0 8 -1.703 8.390 'International Tables'
Mo 0 16 -1.683 0.686 'International Tables'
Cl 0 64 0.148 0.159 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
