Cyclometalated Analogues of Platinum Terpyridine Complexes: Kinetic Study of the Strong σ-Donor Cis and Trans Effects of Carbon in the Presence of a π-Acceptor Ligand Backbone
Andreas Hofmann; Lutz Dahlenburg; Rudi van Eldik; Inorganic Chemistry 42 (2003) 6528–6538; doi:10.1021/ic034400+

data_4327470
_publ_section_title
;
 Cyclometalated Analogues of Platinum Terpyridine Complexes: Kinetic Study
 of the Strong \s-Donor Cis and Trans Effects of Carbon in the Presence of
 a \p-Acceptor Ligand Backbone
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6528
_journal_page_last               6538
_journal_paper_doi               10.1021/ic034400+
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H11 Cl1 N2 Pt1'
_chemical_formula_sum            'C16 H11 Cl N2 Pt'
_chemical_formula_weight         461.81
_chemical_name_systematic
;
 Chloro[6-(ortho-phenylene)-2,2'-bipyridine-\kC,\kN,\kN]platinum(II)
 yellow modification  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-11-19T11:35:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2670(10)
_cell_length_b                   7.5410(10)
_cell_length_c                   19.638(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.1
_cell_measurement_theta_min      8.7
_cell_measurement_wavelength     0.71073
_cell_volume                     1352.2(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.108011
_diffrn_orient_matrix_UB_12      -0.003929
_diffrn_orient_matrix_UB_13      0.016996
_diffrn_orient_matrix_UB_21      0.014158
_diffrn_orient_matrix_UB_22      -0.063416
_diffrn_orient_matrix_UB_23      -0.043107
_diffrn_orient_matrix_UB_31      0.011297
_diffrn_orient_matrix_UB_32      0.116399
_diffrn_orient_matrix_UB_33      -0.022888
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3513
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.563
_exptl_absorpt_correction_T_max  0.7270
_exptl_absorpt_correction_T_min  0.0355
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   4
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_description       platelet
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+1.1907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                2603
_reflns_number_total             3317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0344002Bsi20030415_013639_2.cif
_cod_data_source_block           NNCyellow
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327470
_exptl_absorpt_factor_mur        0.317
_exptl_absorpt_correction_t_ave  0.5897
_diffrn_standards_decay_corr_max 1.01
_diffrn_standards_decay_corr_min 0.99