Dynamical Intramolecular Metal-to-Metal Ligand Exchange of Phosphine and Thioether Ligands in Derivatives PtRu5(CO)16(μ6-C)
Richard D. Adams; Burjor Captain; Wei Fu; Perry J. Pellechia; Inorganic Chemistry 42 (2003) 3111–3118; doi:10.1021/ic0207000

data_4313546
_publ_section_title
;
 Dynamical Intramolecular Metal-to-Metal Ligand Exchange of Phosphine and
 Thioether Ligands in Derivatives PtRu5(CO)16(\m6-C)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3111
_journal_page_last               3118
_journal_paper_doi               10.1021/ic0207000
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H11 O15 P Pt Ru5'
_chemical_formula_weight         1270.76
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             1999-11-29
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.897(5)
_cell_length_b                   14.590(2)
_cell_length_c                   10.208(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      3.5
_cell_measurement_theta_min      2.2
_cell_volume                     6686.7(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01670
_diffrn_orient_matrix_UB_12      0.04551
_diffrn_orient_matrix_UB_13      -0.00512
_diffrn_orient_matrix_UB_21      -0.01483
_diffrn_orient_matrix_UB_22      -0.05110
_diffrn_orient_matrix_UB_23      0.00598
_diffrn_orient_matrix_UB_31      0.00002
_diffrn_orient_matrix_UB_32      0.00543
_diffrn_orient_matrix_UB_33      0.09750
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4662
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         0.46
_diffrn_standards_decay_%        18.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.466
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            --------------------
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ----------
_exptl_crystal_F_000             4704.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.17
_refine_ls_extinction_coef       0.00000034(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.668
_refine_ls_goodness_of_fit_ref   1.668
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     440
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/esd_max         0.0706
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0798
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                3203
_reflns_number_total             4662
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic0207000_1.cif
_cod_data_source_block           afc6s.xtl_master_file
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00160|Fo|^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^(Fo) + 0.00160|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6687(2)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C24 H11 O15 P Pt Ru5 '
_cod_database_code               4313546