Three-Component Noncovalent Assembly Consisting of a Central Tetrakis-4-pyridyl Porphyrin and Two Lateral Gable-Like Bis-Zn Porphyrins
Maryline Beyler; Valérie Heitz; Jean-Pierre Sauvage; Barbara Ventura; Lucia Flamigni; Kari Rissanen; Inorganic Chemistry 48 (2009) 8263–8270; doi:10.1021/ic900887q

data_4303023
_publ_section_title
;
Three-Component Noncovalent Assembly Consisting of a Central
Tetrakis-4-pyridyl Porphyrin and Two Lateral Gable-Like Bis-Zn Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8263
_journal_page_last               8270
_journal_paper_doi               10.1021/ic900887q
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C382 H386 Cl24 N28 O2 Zn4'
_chemical_formula_sum            'C382 H386 Cl24 N28 O2 Zn4'
_chemical_formula_weight         6513.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-02-04T12:51:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.049(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   43.4560(8)
_cell_length_b                   32.7340(6)
_cell_length_c                   16.2330(5)
_cell_measurement_reflns_used    318866
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     23058.6(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.611074E-1
_diffrn_orient_matrix_UB_12      -0.30913E-2
_diffrn_orient_matrix_UB_13      -0.506E-3
_diffrn_orient_matrix_UB_21      0.51886E-2
_diffrn_orient_matrix_UB_22      -0.366426E-1
_diffrn_orient_matrix_UB_23      0.204669E-1
_diffrn_orient_matrix_UB_31      -0.66754E-2
_diffrn_orient_matrix_UB_32      0.107234E-1
_diffrn_orient_matrix_UB_33      0.32284E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52057
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.46
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.39
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6836
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.276
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         20180
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.1257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.34
_refine_ls_wR_factor_ref         0.3632
_reflns_number_gt                12587
_reflns_number_total             20180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900887q_si_002.cif
_cod_data_source_block           Cu4_Phenporphy
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4303023