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_4073880
_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            'C95.25 H81.5 Cl2.5 F6 O6.5 P6 Pt2 S2'
_chemical_formula_weight         2172.85
_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                 90.347(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4379(13)
_cell_length_b                   19.4669(15)
_cell_length_c                   33.992(3)
_cell_measurement_reflns_used    5161
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.18
_cell_volume                     10215.4(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0925
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            58873
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4318
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.784
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         18002
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          1.245
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1278P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2356
_reflns_number_gt                9484
_reflns_number_total             18002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700706r-file003.cif
_cod_data_source_block           2021
_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_cell_volume        10215.5(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C95.25 H81.50 Cl2.50 F6 O6.50 P6 Pt2 S2'
_cod_database_code               4073880