Synthesis and Electronic Spectroscopy of Luminescent Cyclometalated Platinum−Anthracenyl Complexes
Hu, Jian; Lin, Ronger; Yip, John H. K.; Wong, Kwok-Yin; Ma, Dik-Lung; Vittal, Jagadese J.; Organometallics 26 (2007) 6533–; doi:10.1021/om700706r

data_4073882
_publ_section_title
;
 Synthesis and Electronic Spectroscopy of Luminescent Cyclometalated
 Platinum&#x2212;Anthracenyl Complexes
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6533
_journal_paper_doi               10.1021/om700706r
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C98.5 H87 Cl9 F6 O6 P6 Pt2 S2'
_chemical_formula_weight         2439.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 92.981(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.534(4)
_cell_length_b                   19.080(2)
_cell_length_c                   17.170(2)
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      2.44
_cell_volume                     10317(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36309
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    3.137
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.2547
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4844
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         11831
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                7438
_reflns_number_total             11831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700706r-file005.cif
_cod_data_source_block           4331
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C98.50 H87 Cl9 F6 O6 P6 Pt2 S2'
_cod_database_code               4073882