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_7114013
_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), C10 H8 N2, 12(C6 H5 N O2)'
_chemical_formula_sum            'C170 H124 N22 O32 Zn2'
_chemical_formula_weight         3117.65
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.2500(6)
_cell_length_b                   26.4570(9)
_cell_length_c                   41.4810(13)
_cell_measurement_reflns_used    4448
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      1.44
_cell_volume                     31003.3(16)
_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    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.5 deg. Phi 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    0.2143
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14428
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunks
_exptl_crystal_F_000             12912
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         14428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.558
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1028P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2219
_reflns_number_gt                4448
_reflns_number_total             14428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202791g.txt
_cod_data_source_block           Compound-5
_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7114013