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_1507062
_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         'C132 H137.93 Cl4 N4 Pd4.04 S8, 4(C7 H8)'
_chemical_formula_sum            'C160 H169.93 Cl4 N4 Pd4.04 S8'
_chemical_formula_weight         2977.07
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.0524(7)
_cell_angle_beta                 86.0962(7)
_cell_angle_gamma                89.2137(7)
_cell_formula_units_Z            1
_cell_length_a                   15.0209(2)
_cell_length_b                   17.1924(2)
_cell_length_c                   17.7209(3)
_cell_measurement_reflns_used    100628
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_volume                     4234.49(11)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58270
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         14915
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_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                9456
_reflns_number_total             14915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol049034ssi20040525_074141.cif
_cod_data_source_block           s2778a
_cod_original_cell_volume        4234.49(10)
_cod_database_code               1507062