Self-discrimination of the racemic ligands in the self-assembly of [{(dppp)Pt(L)}2]4+
Kim, Tae Woo; Hong, Jong-In; Lah, Myoung Soo; Chemical Communications  (2001) 743–; doi:10.1039/b100329l

data_7114956
_publ_section_title
;
 Self-discrimination of the racemic ligands in the self-assembly of
 [{(dppp)Pt(L)}2]4+
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              743
_journal_paper_doi               10.1039/b100329l
_journal_year                    2001
_chemical_formula_sum            'C138 H146 F12 N4 O29 P4 Pt2 S4'
_chemical_formula_weight         3194.89
_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                68.33(3)
_cell_angle_beta                 78.78(3)
_cell_angle_gamma                79.56(3)
_cell_formula_units_Z            2
_cell_length_a                   15.714(3)
_cell_length_b                   21.797(4)
_cell_length_c                   22.380(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6937(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37830
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.211
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3244
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1765
_refine_ls_number_reflns         27063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          9.815
_refine_ls_shift/su_mean         0.134
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+10.1545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                19580
_reflns_number_total             27063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100329l.txt
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+10.1545P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+10.1545P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6937(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114956