Synthesis and electrochemical characterization of hexanuclear platinum bis-pseudohalides.
Anselmi, Martina; Bonuccelli, Veronica; Funaioli, Tiziana; Leoni, Piero; Marchetti, Fabio; Marchetti, Lorella; Mohapatra, Swagat Kumar; Pasquali, Marco; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10855–10866; doi:10.1039/c3dt50714a

data_7021639
_publ_section_title
;
 Synthesis and electrochemical characterization of hexanuclear platinum
 bis-pseudohalides.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10855
_journal_page_last               10866
_journal_paper_doi               10.1039/c3dt50714a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C38 H72 N2 O4 P4 Pt6'
_chemical_formula_sum            'C38 H72 N2 O4 P4 Pt6'
_chemical_formula_weight         1915.40
_chemical_name_systematic
;
tetrakis(\m-2-di-t-butylphosphido)-dicyano-tetracarbonyl-hexa-platinum(i)
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :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            4
_cell_length_a                   17.4421(8)
_cell_length_b                   17.4421(8)
_cell_length_c                   17.738(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.69
_cell_measurement_theta_min      2.34
_cell_volume                     5396.4(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3527
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0.5(1)
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.647
_exptl_absorpt_correction_T_max  0.0805
_exptl_absorpt_correction_T_min  0.0392
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   XPREP-5.1/NT(Bruker_AXS)
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Square_bipyramid
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0602P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                1068
_reflns_number_total             1500
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            c3dt50714a.txt
_cod_data_source_block           placncn
_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.

'_exptl_absorpt_correction_type' value 'Psi-scan'
changed to 'psi-scan' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5396.4(9)
_cod_original_sg_symbol_H-M      'I 41/a m d '
_cod_database_code               7021639