Spectroscopic and Luminescence Studies on Square-Planar Platinum(II) Complexes with Anionic Tridentate 3-Bis(2-pyridylimino)isoindoline Derivatives
Hui-Min Wen; Yu-Hui Wu; Yang Fan; Li-Yi Zhang; Chang-Neng Chen; Zhong-Ning Chen; Inorganic Chemistry 49 (2010) 2210–2221; doi:10.1021/ic902019s

data_4314998
_publ_section_title
;
 Spectroscopic and Luminescence Studies on Square-Planar Platinum(II)
 Complexes with Anionic Tridentate 3-Bis(2-pyridylimino)isoindoline
 Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2210
_journal_page_last               2221
_journal_paper_doi               10.1021/ic902019s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C30 H25 N5 Pt'
_chemical_formula_weight         650.64
_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                 101.016(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.854(5)
_cell_length_b                   11.573(5)
_cell_length_c                   20.151(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2485(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17965
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    5.676
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2457
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.837
_refine_diff_density_min         -2.418
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.00375(19)
_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   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                4659
_reflns_number_total             5647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902019s_si_001_3.cif
_cod_data_source_block           complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314998