Influence of the substituent R1 on the reactivity of [(η5-C5H5)Fe{(η5-C5H4)‒CHN‒(R1)‒OH}] {R1 = ‒CH2‒CH2‒ or 1,2-C6H4} with platinum(ii) and on the properties of the complexes
López, Concepción; Pérez, Sonia; Solans, Xavier; Font-Bardía, Mercè; Calvet, Teresa; New Journal of Chemistry 34 (2010) 676–; doi:10.1039/b9nj00509a

data_7053344
_publ_section_title
;
 Influence of the substituent R1 on the reactivity of
 [(\h5-C5H5)Fe{(\h5-C5H4)--CH&#xE001;N--(R1)--OH}] {R1 = --CH2--CH2-- or
 1,2-C6H4} with platinum(ii) and on the properties of the complexes
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              676
_journal_paper_doi               10.1039/b9nj00509a
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C15 H20 Cl Fe N O2 Pt S'
_chemical_formula_sum            'C15 H20 Cl Fe N O2 Pt S'
_chemical_formula_weight         564.77
_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                82.85(3)
_cell_angle_beta                 61.73(2)
_cell_angle_gamma                76.85(3)
_cell_formula_units_Z            2
_cell_length_a                   9.841(5)
_cell_length_b                   10.090(4)
_cell_length_c                   10.239(4)
_cell_measurement_reflns_used    5541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     871.8(7)
_computing_cell_refinement       AUTOMAR
_computing_data_collection       MARXDS
_computing_data_reduction        MARSCALE
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.716
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6864
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    9.124
_exptl_absorpt_correction_T_max  0.40
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            garnet
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.0050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3622
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.8853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                3494
_reflns_number_total             3622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00509a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053344