2-Pyridylmetallocenes, part IV. Cycloplatination of 2-pyridyl-ferrocene, -ruthenocene and -cymantrene. Molecular structures of sigma-Pt{CpM[C5H3(2-C5H4N)]}Cl (DMSO) (M = Fe, Ru) and sigma-Pt{CpFe[C5H3(2-C5H4N)]}(acac)
Karlheinz Sunkel; Ramona Branzan; Stefan Weigand; Inorganica Chimica Acta 399 (2013) 193–199; doi:

data_1516901
_publ_section_title
;
 2-Pyridylmetallocenes, part IV. Cycloplatination of 2-pyridyl-ferrocene,
 -ruthenocene and -cymantrene. Molecular structures of
 sigma-Pt{CpM[C5H3(2-C5H4N)]}Cl (DMSO) (M = Fe, Ru) and
 sigma-Pt{CpFe[C5H3(2-C5H4N)]}(acac)
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              193
_journal_page_last               199
_journal_volume                  399
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H19 Fe1 N1 O2 Pt1'
_chemical_formula_sum            'C20 H19 Fe N O2 Pt'
_chemical_formula_weight         556.3
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.026(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2080(5)
_cell_length_b                   12.3572(4)
_cell_length_c                   17.5616(5)
_cell_measurement_reflns_used    5985
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.2495
_cell_measurement_theta_min      4.1991
_cell_measurement_wavelength     0.71073
_cell_volume                     3516.77(19)
_computing_cell_refinement
;
 Department of Chemistry
        Ludwig-Maximilians-University Munich
        Butenandtstr. 9
        81377 Munich, GERMANY
;
_computing_data_collection
;
 Department of Chemistry
        Ludwig-Maximilians-University Munich
        Butenandtstr. 9
        81377 Munich, GERMANY
;
_computing_data_reduction
;
 Department of Chemistry
        Ludwig-Maximilians-University Munich
        Butenandtstr. 9
        81377 Munich, GERMANY
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0005930786
_diffrn_orient_matrix_UB_12      0.0309117882
_diffrn_orient_matrix_UB_13      0.0339792644
_diffrn_orient_matrix_UB_21      0.0426870921
_diffrn_orient_matrix_UB_22      -0.0107902054
_diffrn_orient_matrix_UB_23      0.0050141145
_diffrn_orient_matrix_UB_31      0.0093766938
_diffrn_orient_matrix_UB_32      0.0471275567
_diffrn_orient_matrix_UB_33      -0.0211407592
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.046
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13359
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    8.785
_exptl_absorpt_correction_T_max  0.2452
_exptl_absorpt_correction_T_min  0.1294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Department of Chemistry
        Ludwig-Maximilians-University Munich
        Butenandtstr. 9
        81377 Munich, GERMANY
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.041
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                2745
_reflns_number_total             3564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-193-199-4.cif
_cod_data_source_block           publication_text-4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1516901