Cyclometalated Cluster Complex with a Butterfly-Shaped Pt2Ag2 Core
Sirous Jamali; Zahra Mazloomi; S. Masoud Nabavizadeh; Dalibor Milić; Reza Kia; Mehdi Rashidi; Inorganic Chemistry 49 (2010) 2721–2726; doi:10.1021/ic902044g

data_4315141
_publ_section_title
;
 Cyclometalated Cluster Complex with a Butterfly-Shaped Pt2Ag2 Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2721
_journal_page_last               2726
_journal_paper_doi               10.1021/ic902044g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
;
C65 H56 Ag2 N4 O1 P2 Pt2, 4(C3 H6 O), 2(B F4)
;
_chemical_formula_sum            'C77 H80 Ag2 B2 F8 N4 O5 P2 Pt2'
_chemical_formula_weight         1982.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.314(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.2342(13)
_cell_length_b                   18.1759(12)
_cell_length_c                   17.5809(12)
_cell_measurement_reflns_used    23704
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      32.1828
_cell_measurement_theta_min      3.8315
_cell_volume                     7379.4(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.27 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec  5 2008,13:55:54)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.27 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec  5 2008,13:55:54)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.27 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec  5 2008,13:55:54)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44537
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.23
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    4.420
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.27 (release 05-12-2008 CrysAlis171 .NET)
(compiled Dec  5 2008,13:55:54)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.180
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         12091
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0371P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                8982
_reflns_number_total             12091
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic902044g_si_001.cif
_cod_data_source_block           SJ_1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4315141