Di-metallated platinum carbonyl complexes: platinum‒platinum interactions in the solid state
Newman, Christopher P.; Cave, Gareth W. V.; Wong, Michael; Errington, William; Alcock, Nathaniel W.; Rourke, Jonathan P.; Journal of the Chemical Society, Dalton Transactions  (2001) 2678–; doi:10.1039/b105073g

data_7010900
_publ_section_title
;
 Di-metallated platinum carbonyl complexes: platinum--platinum
 interactions in the solid state
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2678
_journal_paper_doi               10.1039/b105073g
_journal_year                    2001
_chemical_formula_sum            'C30 H35 N O3 Pt'
_chemical_formula_weight         652.68
_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
_cell_angle_alpha                68.7940(10)
_cell_angle_beta                 69.2180(10)
_cell_angle_gamma                64.7360(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0566(5)
_cell_length_b                   11.7161(6)
_cell_length_c                   13.8432(8)
_cell_measurement_temperature    180(2)
_cell_volume                     1335.75(12)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       'Siemens SMART area-detector diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7048
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    5.283
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.911
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.935
_refine_ls_goodness_of_fit_obs   1.004
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_restrained_S_obs      1.004
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_obs          0.0354
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0749
_refine_ls_wR_factor_obs         0.0723
_reflns_number_observed          3993
_reflns_number_total             4865
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b105073g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.0000P] 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^)+(0.0357P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010900