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_4314996
_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            'C28 H18 Cl N7 Pt'
_chemical_formula_weight         683.03
_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                74.412(16)
_cell_angle_beta                 74.060(16)
_cell_angle_gamma                79.089(15)
_cell_formula_units_Z            2
_cell_length_a                   8.591(4)
_cell_length_b                   9.782(4)
_cell_length_c                   15.367(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1186.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8804
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    6.058
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1347
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         3.591
_refine_diff_density_min         -2.931
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       0.0166(13)
_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   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0955P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                4924
_reflns_number_total             5348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902019s_si_001_1.cif
_cod_data_source_block           Complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 

2020-11-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H36 Cl2 N14 Pt2'
_cod_original_formula_weight         1366.07
_cod_original_formula_units_Z            1
_cod_database_code               4314996