Template-Assisted Ligand Encapsulation; the Impact of an Unusual Coordination Geometry on a Supramolecular Pyridylphosphine-Zn(II)porphyrin Assembly
Arjan W. Kleij; Mark Kuil; Duncan M. Tooke; Anthony L. Spek; Joost N. H. Reek; Inorganic Chemistry 44 (2005) 7696–7698; doi:10.1021/ic050858v

data_4309861
_publ_section_title
;
Template-Assisted Ligand Encapsulation; the Impact of an Unusual
Coordination Geometry on a Supramolecular
Pyridylphosphine-Zn(II)porphyrin Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7696
_journal_page_last               7698
_journal_paper_doi               10.1021/ic050858v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C250 H164 N26 O0.66 P2 Zn5'
_chemical_formula_sum            'C250 H164 N26 O0.66 P2 Zn5'
_chemical_formula_weight         3931.58
_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                75.844(5)
_cell_angle_beta                 82.549(8)
_cell_angle_gamma                82.366(7)
_cell_formula_units_Z            1
_cell_length_a                   11.5527(11)
_cell_length_b                   19.0640(13)
_cell_length_c                   27.5589(11)
_cell_measurement_reflns_used    267
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.682
_cell_measurement_theta_min      3.355
_cell_volume                     5803.2(7)
_computing_cell_refinement       DIRAX
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'EvalCCD and SADABS'
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            155937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2031.3
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         20416
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0531P)^2^+3.2720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                16190
_reflns_number_total             20416
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic050858vsi20050916_091558.cif
_cod_data_source_block           s3345a
_cod_database_code               4309861