Luminescence properties of salts of the [Pt(4′Ph-terpy)Cl]+ chromophore: crystal structure of the red form of [Pt(4′Ph-terpy)Cl]BF4 (4′Ph-terpy = 4′-phenyl-2,2′∶6′,2″-terpyridine)
Büchner, Riaan; Cunningham, Corey T.; Field, John S.; Haines, Raymond J.; McMillin, David R.; Summerton, Grant C.; Journal of the Chemical Society, Dalton Transactions  (1999) 711–; doi:10.1039/a807914e

data_7027136
_publ_section_title
;
 Luminescence properties of salts of the [Pt(4&#x2032;Ph-terpy)Cl]+
 chromophore: crystal structure of the red form of
 [Pt(4&#x2032;Ph-terpy)Cl]BF4
 (4&#x2032;Ph-terpy&#x2005;=&#x2005;4&#x2032;-phenyl-2,2&#x2032;&#x2236;6&#x2032;,2&#x2033;-terpyridine)
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              711
_journal_paper_doi               10.1039/a807914e
_journal_year                    1999
_chemical_formula_sum            'C23 H18 B Cl F4 N4 Pt'
_chemical_formula_weight         667.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                71.1140(10)
_cell_angle_beta                 85.649(2)
_cell_angle_gamma                72.3190(10)
_cell_formula_units_Z            4
_cell_length_a                   12.6130(6)
_cell_length_b                   13.6968(6)
_cell_length_c                   14.5593(7)
_cell_measurement_temperature    153(2)
_cell_volume                     2266.70(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6793
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    6.686
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_F_000             1304
_refine_diff_density_max         1.441
_refine_diff_density_min         -2.209
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_obs          0.0444
_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^)+( 0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1175
_refine_ls_wR_factor_obs         0.1086
_reflns_number_observed          4520
_reflns_number_total             5629
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807914esup1.cif
_cod_data_source_block           gs01x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0720P)^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^)+( 0.0720P)^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_cell_volume        2266.7(2)
_cod_database_code               7027136