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_4074190
_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            'C47 H31 Ag Cl3 F10 N P Pt'
_chemical_formula_weight         1240.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.6720(10)
_cell_angle_beta                 93.0680(10)
_cell_angle_gamma                103.4510(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7520(5)
_cell_length_b                   13.0864(6)
_cell_length_c                   13.5349(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2174.24(16)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11932
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    3.964
_exptl_absorpt_correction_T_max  0.4141
_exptl_absorpt_correction_T_min  0.3000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0381P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                7127
_reflns_number_total             7564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0604526si20060523_120337.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4074190