Influence of the Pt→Ag Donor−Acceptor Bond and Polymorphism on the Spectroscopic and Optical Properties of Heteropolynuclear Benzoquinolateplatinum(II) Complexes
Forniés, Juan; Ibáñez, Susana; Martín, Antonio; Sanz, Manuel; Berenguer, Jesús R.; Lalinde, Elena; Torroba, Javier; Organometallics 25 (2006) 4331–; doi:10.1021/om0604526

data_4074186
_publ_section_title
;
 Influence of the Pt\\rightarrow Ag Donor&#x2212;Acceptor Bond and
 Polymorphism on the Spectroscopic and Optical Properties of
 Heteropolynuclear Benzoquinolateplatinum(II) Complexes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4331
_journal_paper_doi               10.1021/om0604526
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C66 H52 Ag F20 N3 Pt2'
_chemical_formula_weight         1765.16
_chemical_name_common            'Compound X'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2006-02-10T16:44:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.0360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6170(3)
_cell_length_b                   18.6190(3)
_cell_length_c                   20.4950(4)
_cell_measurement_reflns_used    52233
_cell_measurement_temperature    100.0(10)
_cell_volume                     5958.42(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0430744
_diffrn_orient_matrix_UB_12      0.0302964
_diffrn_orient_matrix_UB_13      0.0239625
_diffrn_orient_matrix_UB_21      0.0463963
_diffrn_orient_matrix_UB_22      -0.0198734
_diffrn_orient_matrix_UB_23      -0.0277366
_diffrn_orient_matrix_UB_31      -0.0096596
_diffrn_orient_matrix_UB_32      0.0396446
_diffrn_orient_matrix_UB_33      -0.0322162
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46332
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    5.118
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.666
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                8599
_reflns_number_total             12108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0604526si20060523_120337.cif
_cod_data_source_block           3a_at_100k
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4074186