Pincer-porphyrin hybrids.
Suijkerbuijk, Bart M. J. M.; Lutz, Martin; Spek, Anthony L.; van Koten, Gerard; Klein Gebbink, Robertus J. M.; Organic letters 6 (2004) 3023–3026; doi:10.1021/ol049034s

data_1507061
_publ_section_title
;
 Pincer-porphyrin hybrids.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              3023
_journal_page_last               3026
_journal_paper_doi               10.1021/ol049034s
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C60 H62 N4 O8'
_chemical_formula_sum            'C60 H62 N4 O8'
_chemical_formula_weight         967.14
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5709(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0191(2)
_cell_length_b                   9.94450(10)
_cell_length_c                   18.9747(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2581.90(6)
_computing_cell_refinement       DIRAX
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'EvalCCD + Sortav'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41793
_diffrn_reflns_theta_full        25.57
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0698P)^2^+0.8100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                3691
_reflns_number_total             4830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol049034ssi20040525_074141.cif
_cod_data_source_block           s2684a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1507061