Crystal engineering of metalloporphyrin assemblies. New supramolecular architectures mediated by bipyridyl ligands
Diskin-Posner, Yael; Patra, Goutam Kumar; Goldberg, Israel; Chemical Communications  (2002) 1420–; doi:10.1039/b202791g

data_7114012
_publ_section_title
;
 Crystal engineering of metalloporphyrin assemblies. New supramolecular
 architectures mediated by bipyridyl ligands
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1420
_journal_paper_doi               10.1039/b202791g
_journal_year                    2002
_chemical_formula_moiety
'2(C44 H28 N4 O4 Zn), 3(C12 H10 N4), 13(C6 H5 N O2)'
_chemical_formula_sum            'C202 H151 N33 O34 Zn2'
_chemical_formula_weight         3715.30
_chemical_name_systematic
; 
? 
;
_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                79.3850(8)
_cell_angle_beta                 75.3600(8)
_cell_angle_gamma                87.3800(16)
_cell_formula_units_Z            1
_cell_length_a                   13.6390(3)
_cell_length_b                   14.9790(3)
_cell_length_c                   23.0890(6)
_cell_measurement_reflns_used    12479
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.11
_cell_volume                     4485.80(18)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7 deg. Phi & Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19762
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1926
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         19762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.496
_refine_ls_shift/su_mean         0.085
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+6.9067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                12479
_reflns_number_total             19762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202791g.txt
_cod_data_source_block           Compound-4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114012