Ligand substitutions in Ru‒Pt clusters: isolation of compounds with unusual geometries
Hermans, Sophie; Khimyak, Tetyana; Feeder, Neil; Teat, Simon J.; Johnson, Brian F. G.; Dalton Transactions  (2003) 672–; doi:10.1039/b209592k

data_7012279
_publ_section_title
;
 Ligand substitutions in Ru--Pt clusters: isolation of compounds with
 unusual geometries
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              672
_journal_paper_doi               10.1039/b209592k
_journal_year                    2003
_chemical_formula_moiety         'C63 H44 O12 P4 Pt Ru5,1.5(C1 H2 Cl2)'
_chemical_formula_sum            'C64.5 H47 Cl3 O12 P4 Pt Ru5'
_chemical_formula_weight         1944.69
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3280(10)
_cell_length_b                   17.7050(10)
_cell_length_c                   56.071(3)
_cell_measurement_temperature    180(2)
_cell_volume                     13140.6(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            41492
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.521
_exptl_absorpt_correction_T_max  0.7423
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
Sortav (Blessing 1995)
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_F_000             7512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.126
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.996
_refine_ls_goodness_of_fit_obs   1.031
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         22919
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.337
_refine_ls_restrained_S_obs      1.036
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_obs          0.0489
_refine_ls_shift/esd_max         1.303
_refine_ls_shift/esd_mean        0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1786
_refine_ls_wR_factor_obs         0.1103
_reflns_number_observed          14896
_reflns_number_total             22986
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b209592k.txt
_cod_data_source_block           compound_11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0637P)^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^)+(0.0637P)^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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C64.50 H47 Cl3 O12 P4 Pt Ru5'
_cod_database_code               7012279