Unprecedented Pt−Pt Bonded Trimer {[Pt2Cu4(C⋮CPh)8]}3Showing Unusual Near-Infrared Luminescence
Charmant, Jonathan P. H.; Forniés, Juan; Gómez, Julio; Lalinde, Elena; Merino, Rosa I.; Moreno, M. Teresa; Orpen, A. Guy; Organometallics 18 (1999) 3353–; doi:10.1021/om9902030

data_4077792
_publ_section_title
;
 Unprecedented Pt&#x2212;Pt Bonded Trimer
 {[Pt2Cu4(C&#x22EE;CPh)8]}3Showing Unusual Near-Infrared Luminescence
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3353
_journal_paper_doi               10.1021/om9902030
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C194 H120 Cl4 Cu12 Pt6'
_chemical_formula_weight         4525.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1431(19)
_cell_length_b                   16.1431(19)
_cell_length_c                   32.538(3)
_cell_measurement_reflns_used    427
_cell_measurement_temperature    173(2)
_cell_volume                     8479.4(16)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       'Frames each covering 0.3 deg in \w'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            50480
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    6.509
_exptl_absorpt_correction_T_max  0.264
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type
;
  Empirical using SADABS absorption and area detector correction
software
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00022(4)
_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_ref   1.662
_refine_ls_hydrogen_treatment
; 
 All hydrogen atoms except those of the solvent were assigned fixed
isotropic
 displacement parameters and assigned to ideal positions.  The solvent
hydrogens 
 were not located.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4877
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.661
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                3393
_reflns_number_total             4877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9902030.cif
_cod_data_source_block           '[1]3'
_cod_depositor_comments
;
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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8479.3(16)
_cod_original_sg_symbol_H-M      P4/nnc
_cod_database_code               4077792