Synthesis and Spectroscopic Studies of Cyclometalated Pt(II) Complexes Containing a Functionalized Cyclometalating Ligand, 2-Phenyl-6-(1H-pyrazol-3-yl)-pyridine
Chi-Kin Koo; Yu-Man Ho; Cheuk-Fai Chow; Michael Hon-Wah Lam; Tai-Chu Lau; Wai-Yeung Wong; Inorganic Chemistry 46 (2007) 3603–3612; doi:10.1021/ic062439j

data_4307930
_publ_section_title
;
Synthesis and Spectroscopic Studies of Cyclometalated Pt(II) Complexes
Containing a Functionalized Cyclometalating Ligand,
2-Phenyl-6-(1H-pyrazol-3-yl)-pyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3603
_journal_page_last               3612
_journal_paper_doi               10.1021/ic062439j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C28 H18 N6 Pt2'
_chemical_formula_weight         828.66
_chemical_name_systematic
; 
 ? 
;
_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                 103.9640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   10.5571(8)
_cell_length_b                   16.6276(12)
_cell_length_c                   19.5283(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3326.7(4)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Smart CCD'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15842
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    12.634
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                4802
_reflns_number_total             5851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062439j-file005.cif
_cod_data_source_block           wy1512wm
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307930