Unexpected Formation of Ferrocenyl(vinyl)benzoquinoline Ligands by Oxidation of an Alkyne Benzoquinolate Platinum(II) Complex
Berenguer, Jesús R.; Fernández, Julio; Giménez, Nora; Lalinde, Elena; Moreno, M. Teresa; Sánchez, Sergio; Organometallics 32 (2013) 3943–; doi:10.1021/om4004384

data_4081097
_publ_section_title
;
 Unexpected Formation of Ferrocenyl(vinyl)benzoquinoline Ligands by
 Oxidation of an Alkyne Benzoquinolate Platinum(II) Complex
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3943
_journal_paper_doi               10.1021/om4004384
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C24 H21 Br2 F5 N O Pt S'
_chemical_formula_weight         821.39
_chemical_name_common            ng104
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2013-05-07T12:56:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                112.557(4)
_cell_angle_beta                 95.355(4)
_cell_angle_gamma                98.071(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2191(8)
_cell_length_b                   10.9141(6)
_cell_length_c                   13.7454(11)
_cell_measurement_reflns_used    4141
_cell_measurement_temperature    173(1)
_cell_volume                     1248.09(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0408412
_diffrn_orient_matrix_UB_12      -0.0356678
_diffrn_orient_matrix_UB_13      -0.068237
_diffrn_orient_matrix_UB_21      -0.1008558
_diffrn_orient_matrix_UB_22      -0.0528377
_diffrn_orient_matrix_UB_23      -0.0384011
_diffrn_orient_matrix_UB_31      -0.0219497
_diffrn_orient_matrix_UB_32      0.0784523
_diffrn_orient_matrix_UB_33      -0.0154972
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19666
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    8.963
_exptl_absorpt_correction_T_max  0.7429
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.65
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+2.3773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                4427
_reflns_number_total             5676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4004384_si_001.cif
_cod_data_source_block           trans-7c(dmso-O).0.5hexane
_cod_original_cell_volume        1248.09(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081097