Self-Assembly of [Pt3n(CO)6n]2- (n= 4-8) Carbonyl Clusters: from Molecules to Conducting Molecular Metal Wires
Cristina Femoni; Maria Carmela Iapalucci; Giuliano Longoni; Tatiana Lovato; Stefano Stagni; Stefano Zacchini; Inorganic Chemistry 49 (2010) 5992–6004; doi:10.1021/ic100547j

data_4315930
_publ_section_title
;
 Self-Assembly of [Pt3n(CO)6n]2- (n= 4-8) Carbonyl Clusters: from
 Molecules to Conducting Molecular Metal Wires
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5992
_journal_page_last               6004
_journal_paper_doi               10.1021/ic100547j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C88 H40 N18 O36 Pt18 Ru2'
_chemical_formula_weight         5639.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.5300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   37.690(4)
_cell_length_b                   9.3606(9)
_cell_length_c                   20.488(2)
_cell_measurement_reflns_used    6825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.588
_cell_measurement_theta_min      2.266
_cell_volume                     6161.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29212
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    20.653
_exptl_absorpt_correction_T_max  0.2319
_exptl_absorpt_correction_T_min  0.1601
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    3.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             4948
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.759
_refine_diff_density_min         -2.605
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     673
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0741
_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^)+(0.0279P)^2^+825.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                3605
_reflns_number_total             5743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100547j_si_001_6.cif
_cod_data_source_block           c2m
_cod_original_cell_volume        6161.1(10)
_cod_database_code               4315930