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_4315925
_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            'C46 H44 N4 Ni O26 Pt12'
_chemical_formula_weight         3468.64
_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                87.098(2)
_cell_angle_beta                 71.932(2)
_cell_angle_gamma                70.122(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6213(15)
_cell_length_b                   16.750(2)
_cell_length_c                   17.948(2)
_cell_measurement_reflns_used    8574
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.103
_cell_measurement_theta_min      2.3915
_cell_volume                     3385.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detecto'
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32317
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    25.024
_exptl_absorpt_correction_T_max  0.1887
_exptl_absorpt_correction_T_min  0.1172
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    3.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         11906
_refine_ls_number_restraints     905
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+20.8625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                8406
_reflns_number_total             11906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100547j_si_001_1.cif
_cod_data_source_block           p-1
_cod_database_code               4315925