Syntheses and ligand interconversions of copper(II) derivatives of the metalloligand [Pt2(mu-S)2(PPh3)4].
Devoy, Sarah M.; Henderson, William; Nicholson, Brian K.; Fawcett, John; Hor, T. S. Andy; Dalton transactions (Cambridge, England : 2003)  (2005) 2780–2787; doi:10.1039/b505648a

data_7008653
_publ_section_title
;
 Syntheses and ligand interconversions of copper(II) derivatives of the
 metalloligand [Pt2(mu-S)2(PPh3)4].
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2780
_journal_page_last               2787
_journal_paper_doi               10.1039/b505648a
_journal_year                    2005
_chemical_formula_moiety
'(C80 H64 Cu F3 O2 P4 Pt2 S3)+ (F6 P)- 0.5(C H2 Cl2)'
_chemical_formula_sum            'C80.5 H65 Cl Cu F9 O2 P5 Pt2 S3'
_chemical_formula_weight         1975.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.0540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6729(12)
_cell_length_b                   14.5027(8)
_cell_length_c                   24.5012(13)
_cell_measurement_reflns_used    22148
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.28
_cell_volume                     8056.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56683
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 33367 reflections (SADABS); Rint 0.108 before
correction and 0.039 after.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         15818
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0518P)^2^+21.5831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                12903
_reflns_number_total             15818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505648a.txt
_cod_data_source_block           03078
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C80.50 H65 Cl Cu F9 O2 P5 Pt2 S3'
_cod_database_code               7008653