Cyclometalated Platinum(II) Complexes of Pyrazole-Based, N^C^N-Coordinating, Terdentate Ligands: the Contrasting Influence of Pyrazolyl and Pyridyl Rings on Luminescence
Stéphanie Develay; Octavia Blackburn; Amber L. Thompson; J. A. Gareth Williams; Inorganic Chemistry 47 (2008) 11129–11142; doi:10.1021/ic8014157

data_4306587
_publ_contact_author             'J. A. Gareth Williams'
_publ_contact_author_email       j.a.g.williams@durham.ac.uk
_publ_section_title
;
Cyclometalated Platinum(II) Complexes of Pyrazole-Based,
N^C^N-Coordinating, Terdentate Ligands: the Contrasting Influence of
Pyrazolyl and Pyridyl Rings on Luminescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11129
_journal_page_last               11142
_journal_paper_doi               10.1021/ic8014157
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C15 H12 Cl N3 Pt'
_chemical_formula_sum            'C15 H12 Cl N3 Pt'
_chemical_formula_weight         464.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.968(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8287(13)
_cell_length_b                   8.8822(7)
_cell_length_c                   18.3338(14)
_cell_measurement_reflns_used    5142
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.22
_cell_volume                     2736.8(4)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD Detector'
_diffrn_measurement_method       \w
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25639
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    10.441
_exptl_absorpt_correction_T_max  0.5809
_exptl_absorpt_correction_T_min  0.3890
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
SADABS (G.M.Sheldrick, 1998)' / 'XPREP (SHELXTL,1997)' 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0114P)^2^+10.0911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                4430
_reflns_number_total             5586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8014157_si_002.cif
_cod_data_source_block           06srv195
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4306587