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_4081096
_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            'C34 H25 Cl2 F5 Fe N Pt'
_chemical_formula_weight         864.39
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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      2.4
_audit_creation_date             2013-03-20T09:17:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.4020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5378(2)
_cell_length_b                   31.6724(6)
_cell_length_c                   14.2095(3)
_cell_measurement_reflns_used    26713
_cell_measurement_temperature    173.0(10)
_cell_volume                     6065.61(19)
_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, 2008)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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      0.0637079
_diffrn_orient_matrix_UB_12      -0.0020264
_diffrn_orient_matrix_UB_13      -0.0300751
_diffrn_orient_matrix_UB_21      -0.0169344
_diffrn_orient_matrix_UB_22      0.0265368
_diffrn_orient_matrix_UB_23      -0.0361031
_diffrn_orient_matrix_UB_31      0.0340543
_diffrn_orient_matrix_UB_32      0.0169871
_diffrn_orient_matrix_UB_33      0.0528115
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            83599
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    5.319
_exptl_absorpt_correction_T_max  0.6991
_exptl_absorpt_correction_T_min  0.5867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         12384
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+14.8336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                9634
_reflns_number_total             12384
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om4004384_si_001.cif
_cod_data_source_block           4a.0.5hexane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4081096