Synthesis, electrochemistry and luminescence of [Pt{4'-(R)trpy}(CN)](+) (R = Ph, o-CH(3)C(6)H(4), o-ClC(6)H(4) or o-CF(3)C(6)H(4); trpy = 2,2':6',2''-terpyridine): crystal structure of [Pt{4'-(Ph)trpy}(CN)]BF(4) x CH(3)CN.
Field, John S.; Haines, Raymond J.; Ledwaba, Lesibana P.; McGuire, Jr, Robert; Munro, Orde Q.; Low, Murray R.; McMillin, David R.; Dalton transactions (Cambridge, England : 2003)  (2007) 192–199; doi:10.1039/b611244g

data_7004834
_publ_section_title
;
 Synthesis, electrochemistry and luminescence of
 [Pt{4'-(R)trpy}(CN)](+) (R = Ph, o-CH(3)C(6)H(4), o-ClC(6)H(4) or
 o-CF(3)C(6)H(4); trpy = 2,2':6',2''-terpyridine): crystal structure of
 [Pt{4'-(Ph)trpy}(CN)]BF(4) x CH(3)CN.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              192
_journal_page_last               199
_journal_paper_doi               10.1039/b611244g
_journal_year                    2007
_chemical_formula_moiety         'C24 H18 B F4 N5 Pt'
_chemical_formula_sum            'C24 H18 B F4 N5 Pt'
_chemical_formula_weight         658.33
_chemical_name_common            '[Pt{4'-(Ph)terpy}CN]BF4'
_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                72.148(19)
_cell_angle_beta                 76.32(3)
_cell_angle_gamma                81.02(3)
_cell_formula_units_Z            2
_cell_length_a                   7.304(3)
_cell_length_b                   13.015(3)
_cell_length_c                   13.057(3)
_cell_measurement_reflns_used    1500
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     1143.2(6)
_computing_cell_refinement       'Crysalis CCD 170'
_computing_data_collection       'Crysalis CCD 170'
_computing_data_reduction        'Crysalis RED 170'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      280(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Xcalibur CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11424
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.81
_diffrn_reflns_theta_min         4.73
_exptl_absorpt_coefficient_mu    6.193
_exptl_absorpt_correction_T_max  0.4569
_exptl_absorpt_correction_T_min  0.2581
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Crysalis RED 170'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.846
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0553
_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          0.1540
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                5941
_reflns_number_total             7010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611244g.txt
_cod_data_source_block           phcnbf4soly
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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      P-1
_cod_database_code               7004834