Surface decorated platinum carbonyl clusters.
Ciabatti, Iacopo; Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Zacchini, Stefano; Zarra, Salvatore; Nanoscale 4 (2012) 4166–4177; doi:10.1039/c2nr30400g

data_1515309
_publ_section_title
;
 Surface decorated platinum carbonyl clusters.
;
_journal_issue                   14
_journal_name_full               Nanoscale
_journal_page_first              4166
_journal_page_last               4177
_journal_paper_doi               10.1039/c2nr30400g
_journal_volume                  4
_journal_year                    2012
_chemical_formula_sum
'C195.7 H193.96 Br12.57 Cd12 N10.57 O30.57 P6 Pt26.57'
_chemical_formula_weight         10905.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.550(4)
_cell_angle_beta                 116.364(3)
_cell_angle_gamma                93.478(4)
_cell_formula_units_Z            1
_cell_length_a                   19.014(4)
_cell_length_b                   19.296(8)
_cell_length_c                   20.388(5)
_cell_measurement_reflns_used    8844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5175
_cell_measurement_theta_min      2.2365
_cell_volume                     6119(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1887
_diffrn_reflns_av_sigmaI/netI    0.2417
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57124
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    18.281
_exptl_absorpt_correction_T_max  0.2177
_exptl_absorpt_correction_T_min  0.1140
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4865
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.396
_refine_diff_density_min         -5.209
_refine_diff_density_rms         0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         21501
_refine_ls_number_restraints     824
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.2144
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1148P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2842
_reflns_number_gt                9457
_reflns_number_total             21501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nr30400g.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum
'C195.70 H193.96 Br12.57 Cd12 N10.57 O30.57 P6 Pt26.57'
_cod_database_code               1515309