Facile Metalation of Hbzq by [cis-Pt(C6F5)2(thf)2]: A Route to a Pentafluorophenyl Benzoquinolate Solvate Complex That Easily Coordinates Terminal Alkynes. Spectroscopic and Optical Properties
Jesús R. Berenguer; Elena Lalinde; M. Teresa Moreno; Sergio Sánchez; Javier Torroba; Inorganic Chemistry 51 (2012) 11665–11679; doi:10.1021/ic301563u

data_4330884
_publ_section_title
;
 Facile Metalation of Hbzq by [cis-Pt(C6F5)2(thf)2]: A Route to a
 Pentafluorophenyl Benzoquinolate Solvate Complex That Easily Coordinates
 Terminal Alkynes. Spectroscopic and Optical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11665
_journal_page_last               11679
_journal_paper_doi               10.1021/ic301563u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C64.5 H41 Cl5 F10 Fe2 N2 O Pt2'
_chemical_formula_weight         1729.17
_chemical_name_common            'Compound X'
_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      2.4
_audit_creation_date             2012-05-02T10:49:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.519(3)
_cell_angle_beta                 91.022(4)
_cell_angle_gamma                93.348(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4380(8)
_cell_length_b                   14.3390(9)
_cell_length_c                   14.4630(9)
_cell_measurement_reflns_used    6191
_cell_measurement_temperature    123.0(10)
_cell_volume                     2636.1(3)
_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      123.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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      0.0744241
_diffrn_orient_matrix_UB_12      0.0033611
_diffrn_orient_matrix_UB_13      -0.0021721
_diffrn_orient_matrix_UB_21      -0.0050847
_diffrn_orient_matrix_UB_22      -0.0249005
_diffrn_orient_matrix_UB_23      -0.0729269
_diffrn_orient_matrix_UB_31      -0.000074
_diffrn_orient_matrix_UB_32      0.069302
_diffrn_orient_matrix_UB_33      -0.0013173
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10712
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    5.908
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
platon (Spek 1995)
;
_refine_diff_density_max         1.641
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0769P)^2^+0.4605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.133
_reflns_number_gt                7897
_reflns_number_total             10712
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic301563u_si_002_2.cif
_cod_data_source_block           8
_cod_original_formula_sum        'C64.5 Cl5 H41 F10 Fe2 N2 O1 Pt2'
_cod_database_code               4330884