Construction of Multiporphyrin Arrays Using Ruthenium and Rhodium Coordination to Phosphines
Eugen Stulz; Sonya M. Scott; Yiu-Fai Ng; Andrew D. Bond; Simon J. Teat; Scott L. Darling; Neil Feeder; Jeremy K. M. Sanders; Inorganic Chemistry 42 (2003) 6564–6574; doi:10.1021/ic034699w

data_4314381
_publ_contact_author_address
;
   Syydansk Universitet
   Kemisk Institut
   Campusvej 55
   5230 Odense
   DENMARK
;
_publ_contact_author_email       adb@chem.sdu.dk
_publ_contact_author_fax         '+45 6550 2509'
_publ_contact_author_name        'Andrew D. Bond'
_publ_contact_author_phone       '+45 6615 8780'
_publ_section_title
;
 Construction of Multiporphyrin Arrays Using Ruthenium and Rhodium
 Coordination to Phosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6564
_journal_page_last               6574
_journal_paper_doi               10.1021/ic034699w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C224 H278 N12 Ni2 P2 Ru, 2(C H Cl3)'
_chemical_formula_sum            'C226 H280 Cl6 N12 Ni2 P2 Ru'
_chemical_formula_weight         3657.75
_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                73.884(3)
_cell_angle_beta                 80.580(3)
_cell_angle_gamma                89.957(3)
_cell_formula_units_Z            1
_cell_length_a                   13.686(3)
_cell_length_b                   17.442(3)
_cell_length_c                   23.210(5)
_cell_measurement_reflns_used    6871
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.37
_cell_volume                     5245.1(18)
_computing_cell_refinement       'Bruker SAINT (Bruker AXS, 1994)'
_computing_data_collection       'Bruker SMART (Bruker AXS, 1994)'
_computing_data_reduction        'Bruker SAINT (Bruker AXS, 1994)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXTL v6.12 (Bruker AXS, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'Thin slice \w-scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6923
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.1266
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46642
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         3.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
   Correction applied by SADABS - note that the transmission factors are
   not real since they include corrections for beam decay and possibly
   crystal decay (the two cannot be distinguished).

   The numbers listed in the CIF are those calculated by SHELXL.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.794
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         25594
_refine_ls_number_restraints     1176
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.2461
_refine_ls_R_factor_gt           0.1641
_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^)+(0.0230P)^2^+85.4858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3263
_refine_ls_wR_factor_ref         0.3764
_reflns_number_gt                16111
_reflns_number_total             25594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic034699wsi20030625_112930_1.cif
_cod_data_source_block           js0012
_cod_original_cell_volume        5245.3(18)
_cod_database_code               4314381