Preparation, Characterization, and Photophysical Properties of Pt-M (M = Ru, Re) Heteronuclear Complexes with 1,10-Phenanthrolineethynyl Ligands
Yang Fan; Li-Yi Zhang; Feng-Rong Dai; Lin-Xi Shi; Zhong-Ning Chen; Inorganic Chemistry 47 (2008) 2811–2819; doi:10.1021/ic702055n

data_4304543
_publ_section_title
;
Preparation, Characterization, and Photophysical Properties of Pt-M (M =
Ru, Re) Heteronuclear Complexes with 1,10-Phenanthrolineethynyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2811
_journal_page_last               2819
_journal_paper_doi               10.1021/ic702055n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C90 H103 F24 N12 O5.5 P4 Pt2 Ru'
_chemical_formula_weight         2511.97
_chemical_name_systematic
; 
 ? 
;
_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                 96.0570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.894(12)
_cell_length_b                   31.142(12)
_cell_length_c                   26.595(11)
_cell_measurement_reflns_used    8199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0083
_cell_volume                     22150(16)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            68124
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.6323
_exptl_absorpt_correction_T_min  0.3587
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             9976
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.100
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         19494
_refine_ls_number_restraints     1261
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1138P)^2^+168.2281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                15865
_reflns_number_total             19494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702055n-file002.cif
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C90 H103 F24 N12 O5.50 P4 Pt2 Ru'
_cod_database_code               4304543