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_7211725
_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, 1.83(C3 H7 N O)'
_chemical_formula_sum            'C45.5 H36.83 N9.83 O1.83 Zn'
_chemical_formula_weight         816.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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            12
_cell_length_a                   23.958(2)
_cell_length_b                   23.958(2)
_cell_length_c                   15.0646(16)
_cell_measurement_temperature    200(2)
_cell_volume                     8646.9(14)
_computing_cell_refinement       'PROTEUM2 (Bruker, 2007)'
_computing_data_collection       'PROTEUM2 (Bruker, 2007)'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'X8 Proteum, Bruker AXS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FR591 Cu rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            91897
_diffrn_reflns_theta_full        55.01
_diffrn_reflns_theta_max         55.01
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  0.7201
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5080
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0738P)^2^+6.1818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                4050
_reflns_number_total             5353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913791b.txt
_cod_data_source_block           6570sad
_cod_original_cell_volume        8646.9(15)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C45.50 H36.83 N9.83 O1.83 Zn'
_cod_database_code               7211725