High yield synthesis of Ruâ€“Pt mixed-metal cluster compounds
Hermans, Sophie; Khimyak, Tetyana; Johnson, Brian F. G.; Journal of the Chemical Society, Dalton Transactions  (2001) 3295–; doi:10.1039/b105844b

data_7010944
_publ_section_title
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 High yield synthesis of Ru\^a&#x20AC;&#x201C;Pt mixed-metal cluster
 compounds
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_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3295
_journal_paper_doi               10.1039/b105844b
_journal_year                    2001
_chemical_formula_sum            'C23 H12 O14 Pt Ru5'
_chemical_formula_weight         1212.77
_chemical_name_systematic
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? 
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_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.302(4)
_cell_length_b                   17.302(4)
_cell_length_c                   38.128(5)
_cell_measurement_temperature    180(2)
_cell_volume                     11414(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    dirdif/teXsan
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       RAXIS-IIC
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.1816
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11235
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    7.531
_exptl_crystal_colour            'v dark'
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_F_000             8960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.579
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.273
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_coef       0.000326(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.694
_refine_ls_goodness_of_fit_obs   0.826
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.694
_refine_ls_restrained_S_obs      0.826
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_obs          0.0433
_refine_ls_shift/esd_max         15.000
_refine_ls_shift/esd_mean        0.535
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1101
_refine_ls_wR_factor_obs         0.0937
_reflns_number_observed          3101
_reflns_number_total             5768
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b105844b.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0162P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        11414.0(40)
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_database_code               7010944