Platinum(II) Complexes with Pyridyl Azolate-Based Chelates: Synthesis, Structural Characterization, and Tuning of Photo- and Electrophosphorescence
Chang, Sheng-Yuan; Kavitha, Jakka; Li, Shih-Wen; Hsu, Chan-Shou; Chi, Yun; Yeh, Yu-Shan; Chou, Pi-Tai; Lee, Gene-Hsiang; Carty, Arthur J.; Tao, Yu-Tai; Chien, Chin-Hsiung; Inorganic Chemistry 45 (2006) 137–146; doi:10.1021/ic051393b

data_4331684
_publ_section_title
;
 Platinum(II) Complexes with Pyridyl Azolate-Based Chelates:&#x00A0;
 Synthesis, Structural Characterization, and Tuning of Photo- and
 Electrophosphorescence
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              137
_journal_page_last               146
_journal_paper_doi               10.1021/ic051393b
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C24 H30 N8 Pt'
_chemical_formula_weight         625.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.8682(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4321(2)
_cell_length_b                   13.3584(5)
_cell_length_c                   30.8313(11)
_cell_measurement_reflns_used    2229
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      2.64
_cell_volume                     2647.70(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_diffrn_measurement_method       'omega 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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            25258
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    5.326
_exptl_absorpt_correction_T_max  0.7406
_exptl_absorpt_correction_T_min  0.3494
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-yello
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.362
_refine_ls_extinction_coef       0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                4380
_reflns_number_total             6082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051393bsup1.cif
_cod_data_source_block           ic10249
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4331684