Cyclopentadienyl Behavior of Pyrrolyl Anions within the meso-Octaethylporphyrinogen-Binding Lanthanides: Carbon-Hydrogen and Metal-Carbon Bond Rearrangements
Elisa Campazzi; Euro Solari; Rosario Scopelliti; Carlo Floriani; Inorganic Chemistry 38 (1999) 6240–6245; doi:10.1021/ic990742x

data_4322557
_publ_contact_author_address
;
Institut de Chimie Min\'erale et Analytique
BCH # 3307
Universit\'e de Lausanne
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email       carlo.floriani@icma.unil.ch
_publ_contact_author_fax         '+4121 692 3905'
_publ_contact_author_name        'Carlo Floriani'
_publ_contact_author_phone       '+4121 692 3902'
_publ_section_title
;
 Cyclopentadienyl Behavior of Pyrrolyl Anions within the
 meso-Octaethylporphyrinogen-Binding Lanthanides: Carbon-Hydrogen and
 Metal-Carbon Bond Rearrangements
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6240
_journal_page_last               6245
_journal_paper_doi               10.1021/ic990742x
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C80 H112 N8 Na2 O2 Pr2'
_chemical_formula_weight         1545.58
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
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_cell_length_b                   13.460(2)
_cell_length_c                   14.693(5)
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_cell_measurement_temperature    183(2)
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_computing_cell_refinement       'marresearch, marHKL, release 1.9.1'
_computing_data_collection       'marresearch, mar345, release 1.2.11'
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_computing_publication_material  'Bruker, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'mar345 IPDS'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            prismatic
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
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_refine_ls_extinction_coef       0.070(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+3.5857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                5746
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990742x_5.cif
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_cod_original_cell_volume        2034.4(9)
_cod_database_code               4322557