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_7021640
_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 S2'
_chemical_formula_sum            'C38 H72 N2 O4 P4 Pt6 S2'
_chemical_formula_weight         1979.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   17.091(2)
_cell_length_b                   17.091(2)
_cell_length_c                   17.632(4)
_cell_measurement_reflns_used    20481
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.175
_cell_measurement_theta_min      2.01
_cell_volume                     5150.3(14)
_computing_data_collection       'marCCD (marUSA)'
_computing_data_reduction
'DENZO-SCALEPACK (Otwinoski & Minor, 1997), CCP4'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 1997)'
_computing_publication_material  'WINGX  (L. J. Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick,1997)'
_computing_structure_solution
'SIR92 (A. Altomare et al., J. Appl. Crystallogr. 1993, 26, 343-350.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'2-dimensional detector charge coupled device'
_diffrn_measurement_method       'Phi scan - Rotation method'
_diffrn_radiation_monochromator  'double crystal monochromator Si(111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.70087
_diffrn_reflns_av_R_equivalents  0.1343
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            127106
_diffrn_reflns_theta_full        33.18
_diffrn_reflns_theta_max         33.18
_diffrn_reflns_theta_min         2.01
_diffrn_source_type              'multiple wiggler'
_exptl_absorpt_coefficient_mu    16.477
_exptl_absorpt_correction_T_max  0.0552
_exptl_absorpt_correction_T_min  0.0162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. R.H. Blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'Deep red'
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square bipyramid'
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.671
_refine_diff_density_min         -4.748
_refine_diff_density_rms         0.450
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         20481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0699P)^2^+8.3732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                19769
_reflns_number_total             20481
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50714a.txt
_cod_data_source_block           plascn_p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               7021640