Facile Synthesis and Characterization of Phosphorescent Pt(N^C^N)X Complexes
Zixing Wang; Eric Turner; Vanessa Mahoney; Sijesh Madakuni; Thomas Groy; Jian Li; Inorganic Chemistry 49 (2010) 11276–11286; doi:10.1021/ic100740e

data_4317275
_publ_section_title
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 Facile Synthesis and Characterization of Phosphorescent Pt(N^C^N)X
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11276
_journal_page_last               11286
_journal_paper_doi               10.1021/ic100740e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C16 H9 Cl F2 N2 Pt'
_chemical_formula_sum            'C16 H9 Cl F2 N2 Pt'
_chemical_formula_weight         497.79
_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                 94.747(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3088(12)
_cell_length_b                   9.5462(14)
_cell_length_c                   17.574(3)
_cell_measurement_reflns_used    7162
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.096
_cell_measurement_theta_min      2.430
_cell_volume                     1389.1(4)
_computing_cell_refinement       'SAINT V6.45A'
_computing_data_collection       'SMART V5.632'
_computing_data_reduction        'SAINT V6.45A'
_computing_molecular_graphics    'SHELXTL Version 6.14 (Sheldrick, 2003b)'
_computing_publication_material  'SHELXTL Version 6.14 (Sheldrick, 2003b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scan'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10849
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    10.311
_exptl_absorpt_correction_T_max  0.2892
_exptl_absorpt_correction_T_min  0.2100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.10 (Sheldrick, 2003a)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0443P)^2^+1.0779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                2253
_reflns_number_total             2451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100740e_si_001_2.cif
_cod_data_source_block           p21c
_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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1389.2(4)
_cod_database_code               4317275