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_4313547
_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            'C37 H28 O14 P2 Pt Ru5'
_chemical_formula_weight         1459.01
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             1999-09-21
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 113.41(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.407(1)
_cell_length_b                   25.955(7)
_cell_length_c                   9.980(1)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      3.5
_cell_measurement_theta_min      2.4
_cell_volume                     2236.1(7)
_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      293.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04711
_diffrn_orient_matrix_UB_12      -0.02210
_diffrn_orient_matrix_UB_13      -0.08929
_diffrn_orient_matrix_UB_21      -0.00028
_diffrn_orient_matrix_UB_22      0.03011
_diffrn_orient_matrix_UB_23      -0.06291
_diffrn_orient_matrix_UB_31      0.10586
_diffrn_orient_matrix_UB_32      -0.00972
_diffrn_orient_matrix_UB_33      0.00773
_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  0.01559
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3412
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         0.79
_diffrn_standards_decay_%        1.92
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.882
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            --------------------
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ----------
_exptl_crystal_F_000             1380.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.97
_refine_diff_density_min         -1.48
_refine_ls_extinction_coef       0.00000020(3)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.301
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/esd_max         0.0050
_refine_ls_shift/esd_mean        0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0462
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                2637
_reflns_number_total             3197
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic0207000_2.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) +
0.00090|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) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2236.0(7)
_cod_original_sg_symbol_H-M      'P 21/m '
_cod_original_formula_sum        'C37 H28 O14 P2 Pt Ru5 '
_cod_database_code               4313547