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_7211726
_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, 2.33(C3H7NO)'
_chemical_formula_sum            'C47 H40.33 N10.33 O2.33 Zn'
_chemical_formula_weight         852.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 114.155(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   32.4370(12)
_cell_length_b                   14.9728(4)
_cell_length_c                   27.7263(10)
_cell_measurement_reflns_used    12491
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      34.4747
_cell_measurement_theta_min      2.4686
_cell_volume                     12286.9(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Diamond (Brandenburg, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalbibur^TM^2, Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72023
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.7483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5320
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         14088
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0508P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                7941
_reflns_number_total             14088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913791b.txt
_cod_data_source_block           kfc115-2
_cod_original_cell_volume        12286.9(7)
_cod_original_sg_symbol_H-M      'C2 /c'
_cod_database_code               7211726