Cluster stabilization by an open-chain tetrapyrrolic ligand: first evidence for NH activation as an initial step in tetrapyrrole metalation processes
Bröring, Martin; Pfister, Andreas; Ilg, Kerstin; Chemical Communications  (2000) 1407–; doi:10.1039/b003815f

data_7111006
_publ_contact_author
;
        Dr. Martin Br\"oring
        Institut f\"ur Anorganische Chemie
        Universit\"at W\"urzburg
        Am Hubland
        D-97074 W\"urzburg
        Germany
;
_publ_section_title
;
 Cluster stabilization by an open-chain tetrapyrrolic ligand: first
 evidence for NH activation as an initial step in tetrapyrrole metalation
 processes
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1407
_journal_paper_doi               10.1039/b003815f
_journal_year                    2000
_chemical_formula_sum            'C45 H46 N4 O11 Ru5'
_chemical_formula_weight         1324.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 89.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.633(4)
_cell_length_b                   15.226(3)
_cell_length_c                   17.809(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.47
_cell_volume                     5323.6(19)
_computing_cell_refinement       'IPDS (Stoe)'
_computing_data_collection       'IPDS (Stoe)'
_computing_data_reduction        'IPDS (Stoe)'
_computing_molecular_graphics    'ZORTEP (Zsolnai)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'IPDS (Stoe)'
_diffrn_measurement_method       'phi scans'
_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  0.1057
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54724
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 No absorption correction was applied.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.074
_refine_diff_density_rms         0.020
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9374
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.223
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                4350
_reflns_number_total             9374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003815fsup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        5323.7(18)
_cod_database_code               7111006