#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323836.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_4323836
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            'C45 H46 Br2 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 21:47:12 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                98.88(1)
_cell_angle_beta                 112.55(2)
_cell_angle_gamma                84.56(1)
_cell_formula_units_Z            2.00
_cell_length_a                   12.211(2)
_cell_length_b                   20.859(3)
_cell_length_c                   10.478(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2433.4(8)
_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       AFC5R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.06470
_diffrn_orient_matrix_UB_12      -0.03394
_diffrn_orient_matrix_UB_13      0.03137
_diffrn_orient_matrix_UB_21      0.05659
_diffrn_orient_matrix_UB_22      0.03458
_diffrn_orient_matrix_UB_23      0.05710
_diffrn_orient_matrix_UB_31      -0.02204
_diffrn_orient_matrix_UB_32      -0.00320
_diffrn_orient_matrix_UB_33      0.08133
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.75
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14891
_diffrn_reflns_theta_max         30.0963
_diffrn_standards_decay_%        -0.82
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 52.326
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1348.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         -1.73030
_refine_diff_density_min         2.33680
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.620
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8935
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         1.8030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0490
_cod_data_source_file            ic950988b_2.cif
_cod_data_source_block           Mo2PtBr2(pyphos)2(t-BuCOO)2
_cod_original_cell_volume        2433.3(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C45 H46 O6 N2 Cl2 Br2 P2 Mo2 Pt'
_cod_database_code               4323836
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 0.05571(3) -0.19723(1) -0.02523(3) 0.0299 Uij ? ?
Mo1 0.07522(5) -0.32934(3) 0.05710(6) 0.0286 Uij ? ?
Mo2 0.06905(6) -0.42333(3) 0.10100(7) 0.0333 Uij ? ?
Br1 0.26744(8) -0.17239(4) 0.0876(1) 0.0531 Uij ? ?
Br2 0.09351(8) -0.23133(4) -0.24232(10) 0.0509 Uij ? ?
Cl1 0.4156(5) 0.0135(2) 0.8367(6) 0.1621 Uij ? ?
Cl2 0.6028(4) -0.0087(2) 0.7331(5) 0.1332 Uij ? ?
P1 -0.1320(2) -0.22394(8) -0.1630(2) 0.0316 Uij ? ?
P2 0.0211(2) -0.16654(8) 0.1728(2) 0.0321 Uij ? ?
O1 -0.0604(4) -0.4537(2) -0.0916(5) 0.0350 Uij ? ?
O2 -0.0435(5) -0.3952(2) 0.2051(5) 0.0421 Uij ? ?
O3 0.2351(5) -0.3139(2) 0.2307(5) 0.0411 Uij ? ?
O4 0.2216(5) -0.4122(2) 0.2795(6) 0.0466 Uij ? ?
O5 0.1822(4) -0.3616(2) -0.0583(6) 0.0394 Uij ? ?
O6 0.1836(5) -0.4604(2) -0.0040(6) 0.0425 Uij ? ?
N1 -0.0744(5) -0.3502(3) -0.1437(6) 0.0295 Uij ? ?
N2 -0.0317(5) -0.2898(3) 0.1777(6) 0.0320 Uij ? ?
C1 -0.0983(6) -0.4139(3) -0.1865(8) 0.0331 Uij ? ?
C2 -0.1610(8) -0.4379(4) -0.3273(8) 0.0454 Uij ? ?
C3 -0.2035(8) -0.3946(4) -0.4206(8) 0.0462 Uij ? ?
C4 -0.1898(8) -0.3281(3) -0.3764(8) 0.0424 Uij ? ?
C5 -0.1303(6) -0.3090(3) -0.2410(7) 0.0317 Uij ? ?
C6 -0.2516(7) -0.2242(3) -0.0987(8) 0.0384 Uij ? ?
C7 -0.2931(8) -0.2800(4) -0.0812(10) 0.0480 Uij ? ?
C8 -0.3904(9) -0.2782(5) -0.045(1) 0.0699 Uij ? ?
C9 -0.4503(10) -0.2228(6) -0.026(1) 0.0825 Uij ? ?
C10 -0.4115(10) -0.1656(6) -0.043(1) 0.0811 Uij ? ?
C11 -0.3126(8) -0.1656(4) -0.0799(10) 0.0523 Uij ? ?
C12 -0.2029(7) -0.1735(3) -0.3043(8) 0.0378 Uij ? ?
C13 -0.1424(8) -0.1249(4) -0.3225(9) 0.0461 Uij ? ?
C14 -0.1965(10) -0.0872(4) -0.426(1) 0.0614 Uij ? ?
C15 -0.311(1) -0.0971(5) -0.515(1) 0.0735 Uij ? ?
C16 -0.3741(9) -0.1455(5) -0.498(1) 0.0631 Uij ? ?
C17 -0.3211(8) -0.1829(4) -0.3924(9) 0.0488 Uij ? ?
C21 -0.0760(7) -0.3354(4) 0.2246(8) 0.0420 Uij ? ?
C22 -0.1571(9) -0.3154(4) 0.292(1) 0.0620 Uij ? ?
C23 -0.1904(10) -0.2535(5) 0.310(1) 0.0691 Uij ? ?
C24 -0.1436(7) -0.2063(4) 0.2653(9) 0.0442 Uij ? ?
C25 -0.0647(7) -0.2254(3) 0.2049(8) 0.0352 Uij ? ?
C26 0.1466(7) -0.1554(4) 0.3398(8) 0.0374 Uij ? ?
C27 0.1685(8) -0.1939(4) 0.4423(9) 0.0510 Uij ? ?
C28 0.2624(9) -0.1812(5) 0.569(1) 0.0646 Uij ? ?
C29 0.3336(8) -0.1309(5) 0.593(1) 0.0660 Uij ? ?
C30 0.3130(8) -0.0921(5) 0.490(1) 0.0586 Uij ? ?
C31 0.2193(8) -0.1042(4) 0.3659(9) 0.0497 Uij ? ?
C32 -0.0523(6) -0.0863(3) 0.1768(8) 0.0343 Uij ? ?
C33 -0.0647(7) -0.0552(3) 0.2970(8) 0.0404 Uij ? ?
C34 -0.1156(8) 0.0069(4) 0.3011(9) 0.0463 Uij ? ?
C35 -0.1490(8) 0.0391(4) 0.185(1) 0.0504 Uij ? ?
C36 -0.1338(8) 0.0102(4) 0.0677(10) 0.0525 Uij ? ?
C37 -0.0855(7) -0.0529(4) 0.0637(8) 0.0415 Uij ? ?
C41 0.2809(7) -0.3621(4) 0.2974(8) 0.0445 Uij ? ?
C42 0.4089(8) -0.3622(4) 0.395(1) 0.0596 Uij ? ?
C43 0.470(1) -0.315(1) 0.363(3) 0.3243 Uij ? ?
C44 0.419(2) -0.349(2) 0.538(2) 0.2459 Uij ? ?
C45 0.461(1) -0.4255(9) 0.381(3) 0.2608 Uij ? ?
C51 0.2115(7) -0.4219(4) -0.0678(8) 0.0396 Uij ? ?
C52 0.2761(8) -0.4477(4) -0.164(1) 0.0565 Uij ? ?
C53 0.374(1) -0.4028(6) -0.140(1) 0.0898 Uij ? ?
C54 0.324(1) -0.5162(5) -0.141(2) 0.0936 Uij ? ?
C55 0.184(1) -0.4471(7) -0.313(1) 0.1103 Uij ? ?
C101 0.559(1) 0.0348(9) 0.871(2) 0.1754 Uij ? ?
H1 -0.1739 -0.4828 -0.3554 0.0523 Uij ? ?
H2 -0.2430 -0.4098 -0.5169 0.0564 Uij ? ?
H3 -0.2217 -0.2975 -0.4402 0.0501 Uij ? ?
H4 -0.2522 -0.3203 -0.0931 0.0564 Uij ? ?
H5 -0.4158 -0.3180 -0.0315 0.0844 Uij ? ?
H6 -0.5174 -0.2211 -0.0028 0.1046 Uij ? ?
H7 -0.4504 -0.1250 -0.0272 0.0938 Uij ? ?
H8 -0.2875 -0.1260 -0.0918 0.0610 Uij ? ?
H9 -0.0624 -0.1175 -0.2613 0.0536 Uij ? ?
H10 -0.1544 -0.0530 -0.4360 0.0754 Uij ? ?
H11 -0.3479 -0.0716 -0.5890 0.0873 Uij ? ?
H12 -0.4540 -0.1517 -0.5602 0.0733 Uij ? ?
H13 -0.3645 -0.2149 -0.3793 0.0557 Uij ? ?
H14 -0.1865 -0.3473 0.3252 0.0742 Uij ? ?
H15 -0.2480 -0.2407 0.3511 0.0795 Uij ? ?
H16 -0.1657 -0.1616 0.2795 0.0543 Uij ? ?
H17 0.1193 -0.2296 0.4265 0.0592 Uij ? ?
H18 0.2756 -0.2084 0.6394 0.0763 Uij ? ?
H19 0.3980 -0.1229 0.6796 0.0776 Uij ? ?
H20 0.3616 -0.0568 0.5060 0.0709 Uij ? ?
H21 0.2055 -0.0771 0.2949 0.0587 Uij ? ?
H22 -0.0385 -0.0762 0.3784 0.0475 Uij ? ?
H23 -0.1270 0.0273 0.3826 0.0556 Uij ? ?
H24 -0.1822 0.0820 0.1878 0.0612 Uij ? ?
H25 -0.1565 0.0325 -0.0111 0.0595 Uij ? ?
H26 -0.0756 -0.0725 -0.0193 0.0478 Uij ? ?
H27 0.5498 -0.3161 0.4218 0.3454 Uij ? ?
H28 0.4613 -0.3248 0.2681 0.3454 Uij ? ?
H29 0.4337 -0.2733 0.3765 0.3454 Uij ? ?
H30 0.4994 -0.3508 0.5980 0.3042 Uij ? ?
H31 0.3848 -0.3068 0.5535 0.3042 Uij ? ?
H32 0.3766 -0.3803 0.5562 0.3042 Uij ? ?
H33 0.4192 -0.4561 0.4029 0.3166 Uij ? ?
H34 0.4577 -0.4381 0.2884 0.3166 Uij ? ?
H35 0.5418 -0.4266 0.4438 0.3166 Uij ? ?
H36 0.4279 -0.4005 -0.0437 0.1041 Uij ? ?
H37 0.4160 -0.4183 -0.1977 0.1041 Uij ? ?
H38 0.3411 -0.3604 -0.1570 0.1041 Uij ? ?
H39 0.2619 -0.5431 -0.1556 0.1119 Uij ? ?
H40 0.3670 -0.5315 -0.1969 0.1119 Uij ? ?
H41 0.3783 -0.5154 -0.0429 0.1119 Uij ? ?
H42 0.1554 -0.4037 -0.3232 0.1337 Uij ? ?
H43 0.2216 -0.4627 -0.3751 0.1337 Uij ? ?
H44 0.1225 -0.4737 -0.3234 0.1337 Uij ? ?
H45 0.5590 0.0821 0.8640 0.2631 Uij ? ?
H46 0.6133 0.0272 0.9570 0.2631 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 90 0.003 0.002 'International Tables'
H 0 92 0.000 0.000 'International Tables'
O 0 12 0.011 0.006 'International Tables'
N 0 4 0.006 0.003 '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'
Br 0 4 -0.290 2.459 'International Tables'
Cl 0 4 0.148 0.159 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135185
