Crystal engineering of molecular networks. Hydrogen bonding driven two-dimensional assemblies of tetrapyridylporphyrin with benzene tri- and tetra-carboxylic acids
Koner, Rajesh; Goldberg, Israel; CrystEngComm 11 (2009) 1217–; doi:10.1039/b906538p

data_7201249
_publ_section_title
;
 Crystal engineering of molecular networks. Hydrogen bonding driven
 two-dimensional assemblies of tetrapyridylporphyrin with benzene tri-
 and tetra-carboxylic acids
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1217
_journal_paper_doi               10.1039/b906538p
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety
'C40 H26 N8, 2(C9 H6 O6), 3(C2 H2 Cl4), 4(C H4 O)'
_chemical_formula_sum            'C68 H60 Cl12 N8 O16'
_chemical_formula_weight         1670.64
_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                78.039(2)
_cell_angle_beta                 73.847(2)
_cell_angle_gamma                68.884(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3866(3)
_cell_length_b                   13.9603(6)
_cell_length_c                   14.2042(6)
_cell_measurement_reflns_used    8039
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      1.41
_cell_volume                     1832.25(13)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31890
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.8582
_exptl_absorpt_correction_T_min  0.8374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0959P)^2^+3.5686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                6311
_reflns_number_total             8716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906538p.txt
_cod_data_source_block           3
_cod_original_cell_volume        1832.25(12)
_cod_database_code               7201249