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_4314384
_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         'C82 H101 N4 Ni P'
_chemical_formula_sum            'C82 H101 N4 Ni P'
_chemical_formula_weight         1232.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.602(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.8726(10)
_cell_length_b                   18.5375(5)
_cell_length_c                   12.3485(3)
_cell_measurement_reflns_used    24616
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      1.00
_cell_volume                     7053.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
;
   HKL Denzo and Scalepack (Otwinowski & Minor, 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20725
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  1.007
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8882
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.2088
_refine_ls_R_factor_gt           0.1431
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1836P)^2^+61.6336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3405
_refine_ls_wR_factor_ref         0.3953
_reflns_number_gt                5449
_reflns_number_total             8882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic034699wsi20030625_112930_4.cif
_cod_data_source_block           js0206
_cod_database_code               4314384