Supramolecular isomerism of self-complementary zinc-5,10,15,20-tetra(4-pyridyl)porphyrin in the presence of dimethylformamide
Seidel, Rüdiger W.; Goddard, Richard; Föcker, Kirsten; Oppel, Iris M.; CrystEngComm 12 (2010) 387–; doi:10.1039/b913791b

data_7211727
_publ_section_title
;
 Supramolecular isomerism of self-complementary
 zinc-5,10,15,20-tetra(4-pyridyl)porphyrin in the presence of
 dimethylformamide
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              387
_journal_paper_doi               10.1039/b913791b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C40 H24 N8 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C46 H38 N10 O2 Zn'
_chemical_formula_weight         828.23
_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                112.292(2)
_cell_angle_beta                 95.972(2)
_cell_angle_gamma                98.064(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7667(16)
_cell_length_b                   17.478(2)
_cell_length_c                   20.151(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4058.1(9)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Apex II, Bruker AXS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FR591 Mo rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            104762
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.723
_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     1276
_refine_ls_number_reflns         16646
_refine_ls_number_restraints     723
_refine_ls_restrained_S_all      3.782
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+5.1758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                14267
_reflns_number_total             16646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913791b.txt
_cod_data_source_block           6504sadabs
_cod_database_code               7211727