Tuning solid emission by salts of the [Pt{4'-(o-CH3‒Ph)trpy}Cl]+ and [Pt{4'-(o-CF3‒Ph)trpy}Cl]+ luminophores: crystal structures of [Pt{4'-(o-CH3‒Ph)trpy}Cl]A (A = BF4 or SbF6) and [Pt{4'-(o-CF3‒Ph)trpy}Cl]SbF6 (trpy = 2,2':6',2″-terpyridine)
John S. Field; Raymond J. Haines; David R. McMillin; Grant C. Summerton; J. Chem. Soc., Dalton Trans.  (2002) 1369–1376; doi:10.1039/b107113k

data_7011062
_publ_section_title
;
 Tuning solid emission by salts of the [Pt{4'-(o-CH3--Ph)trpy}Cl]+ and
 [Pt{4'-(o-CF3--Ph)trpy}Cl]+ luminophores: crystal structures of
 [Pt{4'-(o-CH3--Ph)trpy}Cl]A (A = BF4 or SbF6) and
 [Pt{4'-(o-CF3--Ph)trpy}Cl]SbF6 (trpy = 2,2':6',2&#x2033;-terpyridine)
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1369
_journal_page_last               1376
_journal_paper_doi               10.1039/b107113k
_journal_year                    2002
_chemical_formula_moiety         '[Pt(4'(C6H4-CH3-o)trpy)Cl]SbF6'
_chemical_formula_sum            'C22 H17 Cl F6 N3 Pt Sb'
_chemical_formula_weight         789.67
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   19.64(2)
_cell_length_b                   18.166(5)
_cell_length_c                   6.653(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     2374(3)
_computing_cell_refinement       'CELDIM, CAD4'
_computing_data_collection       'Nonius CAD4'
_computing_data_reduction        'XCAD4 (McArdle, 2000)'
_computing_molecular_graphics    'ORTEP 3 (Farrugia, 2000)'
_computing_publication_material  'ORTEP 3 (Farrugia, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       'omega 2 theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2450
_diffrn_reflns_theta_full        22.97
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '60 minutes'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.202
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   'psi scans'
_exptl_absorpt_process_details
;
Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          1.15
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                1727
_reflns_number_total             2146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107113k.txt
_cod_data_source_block           gs06
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

2018-03-15
Z value changed to be consistent with given formula
                miguel
;
_cod_original_cell_volume        2373(3)
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_original_formula_units_Z    2
_cod_database_code               7011062