Synthesis, Structures, and Emissive Properties of Platinum(II) Complexes with a Cyclometallating Aryldiamine Ligand
Hershel Jude; Jeanette A. Krause Bauer; William B. Connick; Inorganic Chemistry 41 (2002) 2275–2281; doi:10.1021/ic0108991

data_4317852
_publ_contact_author             'Dr. Jeanette A. Krause Bauer'
_publ_contact_author_address
;     Department of Chemistry
        University of Cincinnati
        PO Box 210172
        Cincinnati, OHIO 45221-0172
;
_publ_contact_author_email       jeanette.krause@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_phone       '513 556 9226'
_publ_section_title
;
 Synthesis, Structures, and Emissive Properties of Platinum(II) Complexes
 with a Cyclometallating Aryldiamine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2275
_journal_page_last               2281
_journal_paper_doi               10.1021/ic0108991
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'see text'
_chemical_formula_sum            'C18 H27 Cl N2 Pt'
_chemical_formula_weight         501.96
_chemical_name_systematic
;
   {1,3-bis(piperdylmethyl)benzene}platinium(II) chloride
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                75.09(3)
_cell_angle_beta                 76.14(3)
_cell_angle_gamma                71.00(3)
_cell_formula_units_Z            4
_cell_length_a                   9.897(2)
_cell_length_b                   10.191(2)
_cell_length_c                   19.174(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      5.0
_cell_volume                     1741.1(7)
_computing_cell_refinement       'P3/P4-PC v4.27'
_computing_data_collection       'P3/P4-PC v4.27'
_computing_data_reduction        'XDISK v4.27'
_computing_molecular_graphics    'SHELXTL v5.03'
_computing_publication_material  'SHELXTL v5.03'
_computing_structure_refinement  'SHELXTL v5.03'
_computing_structure_solution    'SHELXTL v5.03'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       '\q--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8506
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        'see _exptl_special_details'
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.211
_exptl_absorpt_correction_T_max  0.4581
_exptl_absorpt_correction_T_min  0.3181
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Acta Cryst (1968) A24, 351-359'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.1584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                6260
_reflns_number_total             8039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0108991_3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1741.2(6)
_cod_database_code               4317852